1,2,4,4,6-pentamethylcycloheptene

C12H22 — CID 91222128

IUPAC1,2,4,4,6-pentamethylcycloheptene
SMILESCC1=C(C)CC(C)(C)CC(C)C1
InChIInChI=1S/C12H22/c1-9-6-10(2)11(3)8-12(4,5)7-9/h9H,6-8H2,1-5H3
InChIKeyNUMPDAZZEPIUCQ-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.17
Rot. Bonds

About 1,2,4,4,6-pentamethylcycloheptene

1,2,4,4,6-pentamethylcycloheptene (PubChem CID 91222128) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1,2,4,4,6-pentamethylcycloheptene.

Molecular Properties

Compound Name1,2,4,4,6-pentamethylcycloheptene
PubChem CID91222128
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1,2,4,4,6-pentamethylcycloheptene
SMILESCC1=C(C)CC(C)(C)CC(C)C1
InChIInChI=1S/C12H22/c1-9-6-10(2)11(3)8-12(4,5)7-9/h9H,6-8H2,1-5H3
InChIKeyNUMPDAZZEPIUCQ-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.17
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 1,2,4,4,6-pentamethylcycloheptene?
The IUPAC name of 1,2,4,4,6-pentamethylcycloheptene (CID 91222128) is 1,2,4,4,6-pentamethylcycloheptene.
What is the SMILES notation for 1,2,4,4,6-pentamethylcycloheptene?
The canonical SMILES for 1,2,4,4,6-pentamethylcycloheptene is CC1=C(C)CC(C)(C)CC(C)C1.
What is the InChIKey of 1,2,4,4,6-pentamethylcycloheptene?
The InChIKey is NUMPDAZZEPIUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-9-6-10(2)11(3)8-12(4,5)7-9/h9H,6-8H2,1-5H3.
What are the key properties of 1,2,4,4,6-pentamethylcycloheptene?
1,2,4,4,6-pentamethylcycloheptene has a molecular weight of 166.31 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,4,6-pentamethylcycloheptene is sourced from PubChem (CID 91222128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).