3-propan-2-ylcyclohexene

C9H16 — CID 520966

IUPAC3-propan-2-ylcyclohexene
SMILESCC(C)C1C=CCCC1
InChIInChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyHKZXDFQIKRFLMW-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.00
Rot. Bonds1

About 3-propan-2-ylcyclohexene

3-propan-2-ylcyclohexene (PubChem CID 520966) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 3-propan-2-ylcyclohexene.

Molecular Properties

Compound Name3-propan-2-ylcyclohexene
PubChem CID520966
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name3-propan-2-ylcyclohexene
SMILESCC(C)C1C=CCCC1
InChIInChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyHKZXDFQIKRFLMW-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.00
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 3-propan-2-ylcyclohexene?
The IUPAC name of 3-propan-2-ylcyclohexene (CID 520966) is 3-propan-2-ylcyclohexene.
What is the SMILES notation for 3-propan-2-ylcyclohexene?
The canonical SMILES for 3-propan-2-ylcyclohexene is CC(C)C1C=CCCC1.
What is the InChIKey of 3-propan-2-ylcyclohexene?
The InChIKey is HKZXDFQIKRFLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-8(2)9-6-4-3-5-7-9/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 3-propan-2-ylcyclohexene?
3-propan-2-ylcyclohexene has a molecular weight of 124.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylcyclohexene is sourced from PubChem (CID 520966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).