(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one

C16H24O2 — CID 165161786

IUPAC(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one
SMILESCCCC1C/C=C/C/C=C/C/C=C/CCC(=O)O1
InChIInChI=1S/C16H24O2/c1-2-12-15-13-10-8-6-4-3-5-7-9-11-14-16(17)18-15/h3-4,7-10,15H,2,5-6,11-14H2,1H3/b4-3+,9-7+,10-8+
InChIKeyMRZVXVBIGGWUBE-VCVUDNKTSA-N
MW248.37 g/mol
LogP4.33
Rot. Bonds2

About (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one

(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one (PubChem CID 165161786) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one.

Molecular Properties

Compound Name(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one
PubChem CID165161786
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one
SMILESCCCC1C/C=C/C/C=C/C/C=C/CCC(=O)O1
InChIInChI=1S/C16H24O2/c1-2-12-15-13-10-8-6-4-3-5-7-9-11-14-16(17)18-15/h3-4,7-10,15H,2,5-6,11-14H2,1H3/b4-3+,9-7+,10-8+
InChIKeyMRZVXVBIGGWUBE-VCVUDNKTSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.33
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 (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one?
The IUPAC name of (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one (CID 165161786) is (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one.
What is the SMILES notation for (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one?
The canonical SMILES for (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one is CCCC1C/C=C/C/C=C/C/C=C/CCC(=O)O1.
What is the InChIKey of (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one?
The InChIKey is MRZVXVBIGGWUBE-VCVUDNKTSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-12-15-13-10-8-6-4-3-5-7-9-11-14-16(17)18-15/h3-4,7-10,15H,2,5-6,11-14H2,1H3/b4-3+,9-7+,10-8+.
What are the key properties of (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one?
(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one has a molecular weight of 248.37 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one is sourced from PubChem (CID 165161786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).