(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene

C12H20 — CID 21160609

IUPAC(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
SMILESC/C=C1\CC[C@@H]2CCCC[C@]12C
InChIInChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3/b10-3+/t11-,12+/m0/s1
InChIKeyPLNRDADPGQMIIQ-WHKYXBHASA-N
MW164.29 g/mol
LogP3.92
Rot. Bonds

About (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene

(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene (PubChem CID 21160609) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID21160609
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
SMILESC/C=C1\CC[C@@H]2CCCC[C@]12C
InChIInChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3/b10-3+/t11-,12+/m0/s1
InChIKeyPLNRDADPGQMIIQ-WHKYXBHASA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene?
The IUPAC name of (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene (CID 21160609) is (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene.
What is the SMILES notation for (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene?
The canonical SMILES for (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene is C/C=C1\CC[C@@H]2CCCC[C@]12C.
What is the InChIKey of (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene?
The InChIKey is PLNRDADPGQMIIQ-WHKYXBHASA-N. The full InChI is InChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3/b10-3+/t11-,12+/m0/s1.
What are the key properties of (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene?
(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene has a molecular weight of 164.29 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene is sourced from PubChem (CID 21160609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).