(1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate

C17H28O3 — CID 150822848

IUPAC(1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate
SMILESCC(=O)OC1(C)CCCC=CCCCCCCCC1=O
InChIInChI=1S/C17H28O3/c1-15(18)20-17(2)14-12-10-8-6-4-3-5-7-9-11-13-16(17)19/h6,8H,3-5,7,9-14H2,1-2H3
InChIKeyKKHNOVYVOBNAAF-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.35
Rot. Bonds1

About (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate

(1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate (PubChem CID 150822848) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate.

Molecular Properties

Compound Name(1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate
PubChem CID150822848
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate
SMILESCC(=O)OC1(C)CCCC=CCCCCCCCC1=O
InChIInChI=1S/C17H28O3/c1-15(18)20-17(2)14-12-10-8-6-4-3-5-7-9-11-13-16(17)19/h6,8H,3-5,7,9-14H2,1-2H3
InChIKeyKKHNOVYVOBNAAF-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxononadec-10-enoate
CID 9819245
ethyl (Z)-2-oxooctadec-9-enoate
CID 9862069
12-Keto-9(2)-octadecen-13-olide
CID 6443930
t-Butyl oleate
CID 11439184
tert-butyl (E)-octadec-9-enoate
CID 13753789
Epoxy methyl linoleate
CID 20839376
t-Butyl (9z,12z)-9,12-octadecadienoate
CID 87553938
t-Butyl (9z,12z,15z)-9,12,15-octadecatrienoate
CID 87554374
Methyl 12-acetylricinoleate
CID 88408070
Epoxy methyl oleate
CID 129726325
Methylcyclohexyl oleate
CID 129736339
Epoxy butyl oleate
CID 140516605

Frequently Asked Questions

What is the IUPAC name of (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate?
The IUPAC name of (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate (CID 150822848) is (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate.
What is the SMILES notation for (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate?
The canonical SMILES for (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate is CC(=O)OC1(C)CCCC=CCCCCCCCC1=O.
What is the InChIKey of (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate?
The InChIKey is KKHNOVYVOBNAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-15(18)20-17(2)14-12-10-8-6-4-3-5-7-9-11-13-16(17)19/h6,8H,3-5,7,9-14H2,1-2H3.
What are the key properties of (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate?
(1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate has a molecular weight of 280.41 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-14-oxocyclotetradec-5-en-1-yl) acetate is sourced from PubChem (CID 150822848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).