(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one

C18H32O2 — CID 166881836

IUPAC(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one
SMILESCC1CC/C=C/CCCCCCCCCC(=O)OCC1
InChIInChI=1S/C18H32O2/c1-17-13-11-9-7-5-3-2-4-6-8-10-12-14-18(19)20-16-15-17/h7,9,17H,2-6,8,10-16H2,1H3/b9-7+
InChIKeyOACKRIHYGSNFGU-VQHVLOKHSA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds

About (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one

(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one (PubChem CID 166881836) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one.

Molecular Properties

Compound Name(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one
PubChem CID166881836
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one
SMILESCC1CC/C=C/CCCCCCCCCC(=O)OCC1
InChIInChI=1S/C18H32O2/c1-17-13-11-9-7-5-3-2-4-6-8-10-12-14-18(19)20-16-15-17/h7,9,17H,2-6,8,10-16H2,1H3/b9-7+
InChIKeyOACKRIHYGSNFGU-VQHVLOKHSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one?
The IUPAC name of (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one (CID 166881836) is (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one.
What is the SMILES notation for (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one?
The canonical SMILES for (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one is CC1CC/C=C/CCCCCCCCCC(=O)OCC1.
What is the InChIKey of (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one?
The InChIKey is OACKRIHYGSNFGU-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H32O2/c1-17-13-11-9-7-5-3-2-4-6-8-10-12-14-18(19)20-16-15-17/h7,9,17H,2-6,8,10-16H2,1H3/b9-7+.
What are the key properties of (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one?
(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one has a molecular weight of 280.45 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-16-methyl-1-oxacyclooctadec-12-en-2-one is sourced from PubChem (CID 166881836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).