1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane

C21H40 — CID 123353915

IUPAC1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane
SMILESC=C(C)C(CCC)(CCC1CCC(C)CC1)C(C)C(C)C
InChIInChI=1S/C21H40/c1-8-14-21(17(4)5,19(7)16(2)3)15-13-20-11-9-18(6)10-12-20/h16,18-20H,4,8-15H2,1-3,5-7H3
InChIKeyMFCAGFDMNILBRW-UHFFFAOYSA-N
MW292.55 g/mol
LogP7.25
Rot. Bonds8

About 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane

1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane (PubChem CID 123353915) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane.

Molecular Properties

Compound Name1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane
PubChem CID123353915
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Name1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane
SMILESC=C(C)C(CCC)(CCC1CCC(C)CC1)C(C)C(C)C
InChIInChI=1S/C21H40/c1-8-14-21(17(4)5,19(7)16(2)3)15-13-20-11-9-18(6)10-12-20/h16,18-20H,4,8-15H2,1-3,5-7H3
InChIKeyMFCAGFDMNILBRW-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.25
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-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane?
The IUPAC name of 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane (CID 123353915) is 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane.
What is the SMILES notation for 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane?
The canonical SMILES for 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane is C=C(C)C(CCC)(CCC1CCC(C)CC1)C(C)C(C)C.
What is the InChIKey of 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane?
The InChIKey is MFCAGFDMNILBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40/c1-8-14-21(17(4)5,19(7)16(2)3)15-13-20-11-9-18(6)10-12-20/h16,18-20H,4,8-15H2,1-3,5-7H3.
What are the key properties of 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane?
1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane has a molecular weight of 292.55 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-3-prop-1-en-2-yl-3-propylhexyl)-4-methylcyclohexane is sourced from PubChem (CID 123353915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).