(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

C12H20 — CID 142040574

IUPAC(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCCC2(C)C(C)CC[C@@H]12
InChIInChI=1S/C12H20/c1-9-5-4-8-12(3)10(2)6-7-11(9)12/h10-11H,1,4-8H2,2-3H3/t10?,11-,12?/m0/s1
InChIKeyAKWNYKNECJRJQZ-CXQJBGSLSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds

About (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 142040574) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID142040574
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCCC2(C)C(C)CC[C@@H]12
InChIInChI=1S/C12H20/c1-9-5-4-8-12(3)10(2)6-7-11(9)12/h10-11H,1,4-8H2,2-3H3/t10?,11-,12?/m0/s1
InChIKeyAKWNYKNECJRJQZ-CXQJBGSLSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
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

(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
1,7a-dimethyl-4-[2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 123864823
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
(1R,3aS,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 58992535
1-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143488970
2-[(3aS,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetic acid;hexakis(yttrium)
CID 59084013
6a-methyl-4-methylidene-1,2,3,3a,5,6-hexahydropentalen-1-ol
CID 14262022
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
(4E)-1,7a-dimethyl-4-[(2Z)-2-[(2R,3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 157093451
(4E)-1,7a-dimethyl-4-[(2Z)-2-[(3S,5S)-2,3,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59079208

Frequently Asked Questions

What is the IUPAC name of (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (CID 142040574) is (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCCC2(C)C(C)CC[C@@H]12.
What is the InChIKey of (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is AKWNYKNECJRJQZ-CXQJBGSLSA-N. The full InChI is InChI=1S/C12H20/c1-9-5-4-8-12(3)10(2)6-7-11(9)12/h10-11H,1,4-8H2,2-3H3/t10?,11-,12?/m0/s1.
What are the key properties of (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 142040574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).