1-cyclopropyl-3,4,4-trimethylheptan-1-one

C13H24O — CID 177054090

IUPAC1-cyclopropyl-3,4,4-trimethylheptan-1-one
SMILESCCCC(C)(C)C(C)CC(=O)C1CC1
InChIInChI=1S/C13H24O/c1-5-8-13(3,4)10(2)9-12(14)11-6-7-11/h10-11H,5-9H2,1-4H3
InChIKeyBCNXTMALRMNJCQ-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.82
Rot. Bonds6

About 1-cyclopropyl-3,4,4-trimethylheptan-1-one

1-cyclopropyl-3,4,4-trimethylheptan-1-one (PubChem CID 177054090) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 1-cyclopropyl-3,4,4-trimethylheptan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-3,4,4-trimethylheptan-1-one
PubChem CID177054090
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name1-cyclopropyl-3,4,4-trimethylheptan-1-one
SMILESCCCC(C)(C)C(C)CC(=O)C1CC1
InChIInChI=1S/C13H24O/c1-5-8-13(3,4)10(2)9-12(14)11-6-7-11/h10-11H,5-9H2,1-4H3
InChIKeyBCNXTMALRMNJCQ-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-cyclopropyl-3,4,4-trimethylheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylcyclohexyl)-3-methylbutan-1-one
CID 64773765
3-methyl-1-(4-propan-2-ylcyclohexyl)pentan-1-one
CID 65424663
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-(4-aminocyclohexyl)-3-methylpentan-1-one
CID 116557256
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
1-cycloheptyl-3,5,5-trimethylhexan-1-one
CID 115794795
2,4,5,5-tetramethyloctane
CID 19844451
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
1-(4,4-difluorocyclohexyl)-3-methylhexan-1-one
CID 105091355
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3,4,4-trimethylheptan-1-one?
The IUPAC name of 1-cyclopropyl-3,4,4-trimethylheptan-1-one (CID 177054090) is 1-cyclopropyl-3,4,4-trimethylheptan-1-one.
What is the SMILES notation for 1-cyclopropyl-3,4,4-trimethylheptan-1-one?
The canonical SMILES for 1-cyclopropyl-3,4,4-trimethylheptan-1-one is CCCC(C)(C)C(C)CC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-3,4,4-trimethylheptan-1-one?
The InChIKey is BCNXTMALRMNJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-5-8-13(3,4)10(2)9-12(14)11-6-7-11/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-cyclopropyl-3,4,4-trimethylheptan-1-one?
1-cyclopropyl-3,4,4-trimethylheptan-1-one has a molecular weight of 196.33 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3,4,4-trimethylheptan-1-one is sourced from PubChem (CID 177054090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).