3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one

C15H26O3 — CID 15091677

IUPAC3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one
SMILESCC1(C)OCC(CCCCC2CCCC(=O)C2)O1
InChIInChI=1S/C15H26O3/c1-15(2)17-11-14(18-15)9-4-3-6-12-7-5-8-13(16)10-12/h12,14H,3-11H2,1-2H3
InChIKeySEKDESXXJXUNOT-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.46
Rot. Bonds5

About 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one

3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one (PubChem CID 15091677) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one
PubChem CID15091677
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one
SMILESCC1(C)OCC(CCCCC2CCCC(=O)C2)O1
InChIInChI=1S/C15H26O3/c1-15(2)17-11-14(18-15)9-4-3-6-12-7-5-8-13(16)10-12/h12,14H,3-11H2,1-2H3
InChIKeySEKDESXXJXUNOT-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-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

7-Methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 270628
4-(1,4-Dioxa-spiro(4.5)dec-8-yl)-cyclohexanone
CID 810913
8,11-Dioxadispiro(3.2.4^(7).2^(4))tridecan-2-one
CID 118275464
1,4-Dioxadispiro(4.2.5^(8).2^(5))pentadecan-11-one
CID 165997398
1-{1,4-Dioxaspiro[4.5]decan-6-yl}ethanone
CID 10103861
8-(2-Methyl-1,3-dioxolan-2-yl)-7-tetradecanone
CID 13600696
(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
CID 102211461
2-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohexanone
CID 10774339
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 15700391
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 20711792
2-{1,4-Dioxaspiro[4.5]decan-6-yl}acetaldehyde
CID 75525546
7-But-2-ynyl-1,4-dioxaspiro[4.5]decan-8-one
CID 86062897

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one?
The IUPAC name of 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one (CID 15091677) is 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one.
What is the SMILES notation for 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one?
The canonical SMILES for 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one is CC1(C)OCC(CCCCC2CCCC(=O)C2)O1.
What is the InChIKey of 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one?
The InChIKey is SEKDESXXJXUNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-15(2)17-11-14(18-15)9-4-3-6-12-7-5-8-13(16)10-12/h12,14H,3-11H2,1-2H3.
What are the key properties of 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one?
3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)butyl]cyclohexan-1-one is sourced from PubChem (CID 15091677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).