(1-cyclohexylidene-2-oxooctan-3-yl) acetate

C16H26O3 — CID 11021840

IUPAC(1-cyclohexylidene-2-oxooctan-3-yl) acetate
SMILESCCCCCC(OC(C)=O)C(=O)C=C1CCCCC1
InChIInChI=1S/C16H26O3/c1-3-4-6-11-16(19-13(2)17)15(18)12-14-9-7-5-8-10-14/h12,16H,3-11H2,1-2H3
InChIKeyRPKRNJULTMPQHC-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.96
Rot. Bonds7

About (1-cyclohexylidene-2-oxooctan-3-yl) acetate

(1-cyclohexylidene-2-oxooctan-3-yl) acetate (PubChem CID 11021840) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1-cyclohexylidene-2-oxooctan-3-yl) acetate.

Molecular Properties

Compound Name(1-cyclohexylidene-2-oxooctan-3-yl) acetate
PubChem CID11021840
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1-cyclohexylidene-2-oxooctan-3-yl) acetate
SMILESCCCCCC(OC(C)=O)C(=O)C=C1CCCCC1
InChIInChI=1S/C16H26O3/c1-3-4-6-11-16(19-13(2)17)15(18)12-14-9-7-5-8-10-14/h12,16H,3-11H2,1-2H3
InChIKeyRPKRNJULTMPQHC-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-cyclohexylidene-2-oxooctan-3-yl) acetate 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-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
CID 11348680
(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
[4-methoxy-2-methyl-3,6-dioxo-5-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl] acetate
CID 5319395
[4-methoxy-5-methyl-3,6-dioxo-2-[(Z)-pentadec-10-enyl]cyclohexa-1,4-dien-1-yl] acetate
CID 5321581
(4-Methoxy-2-methyl-3,6-dioxo-5-pentadec-10-enylcyclohexa-1,4-dien-1-yl) acetate
CID 78385256
(4-Methoxy-5-methyl-3,6-dioxo-2-pentadec-10-enylcyclohexa-1,4-dien-1-yl) acetate
CID 78385503
[2-(3,7-Dimethylocta-2,6-dienyl)-5-hexyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 162903611
Methyl 2-(cyclohexen-1-yl)-2-oxoacetate
CID 10442080
Ethyl 2-(3-oxocyclohexen-1-yl)acetate
CID 12372536
5-Acetoxy-6-geranyl-3-n-pentyl-1,4-benzoquinone
CID 25172436
12-Keto-9(2)-octadecen-13-olide
CID 6443930

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexylidene-2-oxooctan-3-yl) acetate?
The IUPAC name of (1-cyclohexylidene-2-oxooctan-3-yl) acetate (CID 11021840) is (1-cyclohexylidene-2-oxooctan-3-yl) acetate.
What is the SMILES notation for (1-cyclohexylidene-2-oxooctan-3-yl) acetate?
The canonical SMILES for (1-cyclohexylidene-2-oxooctan-3-yl) acetate is CCCCCC(OC(C)=O)C(=O)C=C1CCCCC1.
What is the InChIKey of (1-cyclohexylidene-2-oxooctan-3-yl) acetate?
The InChIKey is RPKRNJULTMPQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-4-6-11-16(19-13(2)17)15(18)12-14-9-7-5-8-10-14/h12,16H,3-11H2,1-2H3.
What are the key properties of (1-cyclohexylidene-2-oxooctan-3-yl) acetate?
(1-cyclohexylidene-2-oxooctan-3-yl) acetate has a molecular weight of 266.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylidene-2-oxooctan-3-yl) acetate is sourced from PubChem (CID 11021840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).