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

C10H16 — CID 131860201

IUPAC(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
SMILESCC1=CC[C@H]2CCCC[C@H]12
InChIInChI=1S/C10H16/c1-8-6-7-9-4-2-3-5-10(8)9/h6,9-10H,2-5,7H2,1H3/t9-,10-/m1/s1
InChIKeyPRMBCFLKIZEZJQ-NXEZZACHSA-N
MW136.24 g/mol
LogP3.14
Rot. Bonds

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

(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene (PubChem CID 131860201) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene.

Molecular Properties

Compound Name(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID131860201
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
SMILESCC1=CC[C@H]2CCCC[C@H]12
InChIInChI=1S/C10H16/c1-8-6-7-9-4-2-3-5-10(8)9/h6,9-10H,2-5,7H2,1H3/t9-,10-/m1/s1
InChIKeyPRMBCFLKIZEZJQ-NXEZZACHSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.14
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 (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene?
The IUPAC name of (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene (CID 131860201) is (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene.
What is the SMILES notation for (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene?
The canonical SMILES for (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene is CC1=CC[C@H]2CCCC[C@H]12.
What is the InChIKey of (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene?
The InChIKey is PRMBCFLKIZEZJQ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16/c1-8-6-7-9-4-2-3-5-10(8)9/h6,9-10H,2-5,7H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene?
(3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene has a molecular weight of 136.24 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene is sourced from PubChem (CID 131860201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).