12-Keto-9(2)-octadecen-13-olide

C18H30O3 — CID 6443930

IUPAC(10Z)-14-pentyl-1-oxacyclotetradec-10-ene-2,13-dione
SMILESCCCCCC1C(=O)C/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H30O3/c1-2-3-10-14-17-16(19)13-11-8-6-4-5-7-9-12-15-18(20)21-17/h8,11,17H,2-7,9-10,12-15H2,1H3/b11-8-
InChIKeyMANKLCWXYICFDJ-FLIBITNWSA-N
MW294.40 g/mol
LogP5.60
Rot. Bonds4

About 12-Keto-9(2)-octadecen-13-olide

12-Keto-9(2)-octadecen-13-olide (PubChem CID 6443930) has the molecular formula C18H30O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (10Z)-14-pentyl-1-oxacyclotetradec-10-ene-2,13-dione.

Molecular Properties

Compound Name12-Keto-9(2)-octadecen-13-olide
PubChem CID6443930
Molecular FormulaC18H30O3
Molecular Weight294.40 g/mol
Exact Mass294.22
IUPAC Name(10Z)-14-pentyl-1-oxacyclotetradec-10-ene-2,13-dione
SMILESCCCCCC1C(=O)C/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H30O3/c1-2-3-10-14-17-16(19)13-11-8-6-4-5-7-9-12-15-18(20)21-17/h8,11,17H,2-7,9-10,12-15H2,1H3/b11-8-
InChIKeyMANKLCWXYICFDJ-FLIBITNWSA-N
XLogP5.60
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity333

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
Ethyl linolenate
CID 5367460
Vernolate
CID 25246088
Isoambrettolide, (Z)-
CID 5355293
Methyl acetyl ricinoleate
CID 5354176
Ethyl Linoleate
CID 5282184
Oxacycloheptadec-7-en-2-one
CID 5869600
Oleyl Oleate
CID 5364672
Decyl Oleate
CID 5363234
Isopropyl Oleate
CID 5356108

Frequently Asked Questions

What is the IUPAC name of 12-Keto-9(2)-octadecen-13-olide?
The IUPAC name of 12-Keto-9(2)-octadecen-13-olide (CID 6443930) is (10Z)-14-pentyl-1-oxacyclotetradec-10-ene-2,13-dione.
What is the SMILES notation for 12-Keto-9(2)-octadecen-13-olide?
The canonical SMILES for 12-Keto-9(2)-octadecen-13-olide is CCCCCC1C(=O)C/C=C\CCCCCCCC(=O)O1.
What is the InChIKey of 12-Keto-9(2)-octadecen-13-olide?
The InChIKey is MANKLCWXYICFDJ-FLIBITNWSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-10-14-17-16(19)13-11-8-6-4-5-7-9-12-15-18(20)21-17/h8,11,17H,2-7,9-10,12-15H2,1H3/b11-8-.
What are the key properties of 12-Keto-9(2)-octadecen-13-olide?
12-Keto-9(2)-octadecen-13-olide has a molecular weight of 294.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-Keto-9(2)-octadecen-13-olide is sourced from PubChem (CID 6443930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).