1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane

C22H40 — CID 123906857

IUPAC1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane
SMILESC=C(CCC1CCC(CCC(=C)C(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C22H40/c1-17(21(3,4)5)9-11-19-13-15-20(16-14-19)12-10-18(2)22(6,7)8/h19-20H,1-2,9-16H2,3-8H3
InChIKeyWRPFOQGRMAEOKH-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.56
Rot. Bonds6

About 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane

1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane (PubChem CID 123906857) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane.

Molecular Properties

Compound Name1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane
PubChem CID123906857
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane
SMILESC=C(CCC1CCC(CCC(=C)C(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C22H40/c1-17(21(3,4)5)9-11-19-13-15-20(16-14-19)12-10-18(2)22(6,7)8/h19-20H,1-2,9-16H2,3-8H3
InChIKeyWRPFOQGRMAEOKH-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.56
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 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane?
The IUPAC name of 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane (CID 123906857) is 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane.
What is the SMILES notation for 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane?
The canonical SMILES for 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane is C=C(CCC1CCC(CCC(=C)C(C)(C)C)CC1)C(C)(C)C.
What is the InChIKey of 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane?
The InChIKey is WRPFOQGRMAEOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-17(21(3,4)5)9-11-19-13-15-20(16-14-19)12-10-18(2)22(6,7)8/h19-20H,1-2,9-16H2,3-8H3.
What are the key properties of 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane?
1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane has a molecular weight of 304.56 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4,4-dimethyl-3-methylidenepentyl)cyclohexane is sourced from PubChem (CID 123906857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).