(3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene

C20H32 — CID 56598867

IUPAC(3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C(CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1
InChIInChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18-19H,3-4,6-7,9-14H2,1-2,5H3/t18-,19+,20-/m0/s1
InChIKeyLOGCGPRBNXVHDX-ZCNNSNEGSA-N
MW272.48 g/mol
LogP6.45
Rot. Bonds4

About (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene

(3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 56598867) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name(3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID56598867
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C(CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1
InChIInChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18-19H,3-4,6-7,9-14H2,1-2,5H3/t18-,19+,20-/m0/s1
InChIKeyLOGCGPRBNXVHDX-ZCNNSNEGSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Valencene
CID 9855795
Cholest-5-ene
CID 440663
Beta-Selinene
CID 442393
4a,5-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 288227
2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 10123
alpha-Selinene
CID 10856614
ent-Cassa-12,15-diene
CID 11471283
Amorpha-4,11-diene
CID 11052747
Ent-pimara-8(14),15-diene
CID 12314280
gamma-Cadinene
CID 6432404
9beta-Pimara-7,15-diene
CID 10355909
Stemar-13-ene
CID 15161496

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 56598867) is (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene is C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1.
What is the InChIKey of (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is LOGCGPRBNXVHDX-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18-19H,3-4,6-7,9-14H2,1-2,5H3/t18-,19+,20-/m0/s1.
What are the key properties of (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene?
(3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 272.48 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aS)-8a-methyl-3-(6-methylhepta-1,5-dien-2-yl)-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 56598867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).