1,2-dimethylcycloheptene

C9H16 — CID 519742

IUPAC1,2-dimethylcycloheptene
SMILESCC1=C(C)CCCCC1
InChIInChI=1S/C9H16/c1-8-6-4-3-5-7-9(8)2/h3-7H2,1-2H3
InChIKeyRNUMLXRVXVCOAQ-UHFFFAOYSA-N
MW124.23 g/mol
LogP3.29
Rot. Bonds

About 1,2-dimethylcycloheptene

1,2-dimethylcycloheptene (PubChem CID 519742) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 1,2-dimethylcycloheptene.

Molecular Properties

Compound Name1,2-dimethylcycloheptene
PubChem CID519742
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name1,2-dimethylcycloheptene
SMILESCC1=C(C)CCCCC1
InChIInChI=1S/C9H16/c1-8-6-4-3-5-7-9(8)2/h3-7H2,1-2H3
InChIKeyRNUMLXRVXVCOAQ-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 53.29
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 1,2-dimethylcycloheptene?
The IUPAC name of 1,2-dimethylcycloheptene (CID 519742) is 1,2-dimethylcycloheptene.
What is the SMILES notation for 1,2-dimethylcycloheptene?
The canonical SMILES for 1,2-dimethylcycloheptene is CC1=C(C)CCCCC1.
What is the InChIKey of 1,2-dimethylcycloheptene?
The InChIKey is RNUMLXRVXVCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-8-6-4-3-5-7-9(8)2/h3-7H2,1-2H3.
What are the key properties of 1,2-dimethylcycloheptene?
1,2-dimethylcycloheptene has a molecular weight of 124.23 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcycloheptene is sourced from PubChem (CID 519742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).