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8a-methyl-5-methylidene-3-propan-2-ylidene-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1,2-diol

PubChem CID
73035395
Structure
8a-methyl-5-methylidene-3-propan-2-ylidene-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1,2-diol_small.png
8a-methyl-5-methylidene-3-propan-2-ylidene-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1,2-diol_3D_Structure.png
Molecular Formula
Molecular Weight
236.35 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2014-03-07
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
8a-methyl-5-methylidene-3-propan-2-ylidene-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1,2-diol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8a-methyl-5-methylidene-3-propan-2-ylidene-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1,2-diol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C15H24O2/c1-9(2)11-8-12-10(3)6-5-7-15(12,4)14(17)13(11)16/h12-14,16-17H,3,5-8H2,1-2,4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

IJTIXFJMOOVKPI-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=C1CC2C(=C)CCCC2(C(C1O)O)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H24O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.35 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
236.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
236.177630004 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
365
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2012.11.26)

5 Information Sources

  1. Wikidata
    8a-methyl-5-methylidene-3-propan-2-ylidene-2,4,4a,6,7,8-hexahydro-1H-naphthalene-1,2-diol
    https://www.wikidata.org/wiki/Q104168861
  2. PubChem
CONTENTS