(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene

C13H22 — CID 142040575

IUPAC(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
SMILESC=C1CCCC2(C)C(C)CC[C@@]12C
InChIInChI=1S/C13H22/c1-10-6-5-8-12(3)11(2)7-9-13(10,12)4/h11H,1,5-9H2,2-4H3/t11?,12?,13-/m0/s1
InChIKeyKWIBTPNHULBHKC-BPCQOVAHSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds

About (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene

(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene (PubChem CID 142040575) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene.

Molecular Properties

Compound Name(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
PubChem CID142040575
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
SMILESC=C1CCCC2(C)C(C)CC[C@@]12C
InChIInChI=1S/C13H22/c1-10-6-5-8-12(3)11(2)7-9-13(10,12)4/h11H,1,5-9H2,2-4H3/t11?,12?,13-/m0/s1
InChIKeyKWIBTPNHULBHKC-BPCQOVAHSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
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

(6R)-3,6-dimethyl-6-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohexen-1-ol
CID 10727671
3-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
CID 123648458
(10R,11S,14S)-6-methoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
CID 163010093
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
methyl 2-[(1R,6R,9S,10R,15R)-15-methoxy-6,9,10-trimethyl-5-methylidene-13-oxo-14,17-dioxatetracyclo[8.7.0.01,6.012,16]heptadec-12(16)-en-15-yl]acetate
CID 11014966
(2R,5S)-2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]decane
CID 56843547
CID 18798545
CID 18798545
5-hydroxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 130149139
2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
CID 53255344
(2S)-1,1,2-trimethylcyclobutane
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4-methylidenespiro[4.4]nonane
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1-(1,2-dimethylcyclohexyl)cyclohexan-1-amine
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Frequently Asked Questions

What is the IUPAC name of (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
The IUPAC name of (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene (CID 142040575) is (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene.
What is the SMILES notation for (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
The canonical SMILES for (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene is C=C1CCCC2(C)C(C)CC[C@@]12C.
What is the InChIKey of (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
The InChIKey is KWIBTPNHULBHKC-BPCQOVAHSA-N. The full InChI is InChI=1S/C13H22/c1-10-6-5-8-12(3)11(2)7-9-13(10,12)4/h11H,1,5-9H2,2-4H3/t11?,12?,13-/m0/s1.
What are the key properties of (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene?
(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene is sourced from PubChem (CID 142040575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).