1,4-di(propan-2-yl)cyclohexene

C12H22 — CID 4673561

IUPAC1,4-di(propan-2-yl)cyclohexene
SMILESCC(C)C1=CCC(C(C)C)CC1
InChIInChI=1S/C12H22/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5,9-10,12H,6-8H2,1-4H3
InChIKeyRHQPCQOQHUIPPK-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.02
Rot. Bonds2

About 1,4-di(propan-2-yl)cyclohexene

1,4-di(propan-2-yl)cyclohexene (PubChem CID 4673561) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)cyclohexene.

Molecular Properties

Compound Name1,4-di(propan-2-yl)cyclohexene
PubChem CID4673561
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1,4-di(propan-2-yl)cyclohexene
SMILESCC(C)C1=CCC(C(C)C)CC1
InChIInChI=1S/C12H22/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5,9-10,12H,6-8H2,1-4H3
InChIKeyRHQPCQOQHUIPPK-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(+-)-alpha-Pinene
CID 6654
1-Methyl-4-Prop-1-En-2-Ylcyclohexene
CID 22311
(-)-Caryophyllene
CID 5281515
(+)-Limonene
CID 440917
alpha-Pinene, (+)-
CID 82227
Limonene, (-)-
CID 439250
(-)-alpha-Pinene
CID 440968
3-Carene
CID 26049
Alpha-Terpinene
CID 7462
Beta-Phellandrene
CID 11142
Valencene
CID 9855795
Elemene
CID 12309449

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)cyclohexene?
The IUPAC name of 1,4-di(propan-2-yl)cyclohexene (CID 4673561) is 1,4-di(propan-2-yl)cyclohexene.
What is the SMILES notation for 1,4-di(propan-2-yl)cyclohexene?
The canonical SMILES for 1,4-di(propan-2-yl)cyclohexene is CC(C)C1=CCC(C(C)C)CC1.
What is the InChIKey of 1,4-di(propan-2-yl)cyclohexene?
The InChIKey is RHQPCQOQHUIPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5,9-10,12H,6-8H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)cyclohexene?
1,4-di(propan-2-yl)cyclohexene has a molecular weight of 166.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)cyclohexene is sourced from PubChem (CID 4673561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).