1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one

C25H42O2 — CID 143507694

IUPAC1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one
SMILESC=C(OCC(C)(C)CCC(=O)C1CC(C)CCC1C)C1CC2CC2CC1C
InChIInChI=1S/C25H42O2/c1-16-7-8-17(2)23(11-16)24(26)9-10-25(5,6)15-27-19(4)22-14-21-13-20(21)12-18(22)3/h16-18,20-23H,4,7-15H2,1-3,5-6H3
InChIKeyWUWYIEGSLBNCRK-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.65
Rot. Bonds8

About 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one

1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one (PubChem CID 143507694) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one
PubChem CID143507694
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one
SMILESC=C(OCC(C)(C)CCC(=O)C1CC(C)CCC1C)C1CC2CC2CC1C
InChIInChI=1S/C25H42O2/c1-16-7-8-17(2)23(11-16)24(26)9-10-25(5,6)15-27-19(4)22-14-21-13-20(21)12-18(22)3/h16-18,20-23H,4,7-15H2,1-3,5-6H3
InChIKeyWUWYIEGSLBNCRK-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one?
The IUPAC name of 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one (CID 143507694) is 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one.
What is the SMILES notation for 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one?
The canonical SMILES for 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one is C=C(OCC(C)(C)CCC(=O)C1CC(C)CCC1C)C1CC2CC2CC1C.
What is the InChIKey of 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one?
The InChIKey is WUWYIEGSLBNCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-16-7-8-17(2)23(11-16)24(26)9-10-25(5,6)15-27-19(4)22-14-21-13-20(21)12-18(22)3/h16-18,20-23H,4,7-15H2,1-3,5-6H3.
What are the key properties of 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one?
1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one has a molecular weight of 374.61 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylcyclohexyl)-4,4-dimethyl-5-[1-(4-methyl-3-bicyclo[4.1.0]heptanyl)ethenoxy]pentan-1-one is sourced from PubChem (CID 143507694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).