(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one

C18H30O2 — CID 15073825

IUPAC(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one
SMILESCCCCC[C@H]1/C=C/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H30O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h7,9,12,15,17H,2-6,8,10-11,13-14,16H2,1H3/b9-7-,15-12+/t17-/m0/s1
InChIKeyHTERFNUMHPQMKV-IRQZEAMPSA-N
MW278.44 g/mol
LogP5.34
Rot. Bonds4

About (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one

(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one (PubChem CID 15073825) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one.

Molecular Properties

Compound Name(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one
PubChem CID15073825
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one
SMILESCCCCC[C@H]1/C=C/C=C\CCCCCCCC(=O)O1
InChIInChI=1S/C18H30O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h7,9,12,15,17H,2-6,8,10-11,13-14,16H2,1H3/b9-7-,15-12+/t17-/m0/s1
InChIKeyHTERFNUMHPQMKV-IRQZEAMPSA-N
XLogP5.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one?
The IUPAC name of (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one (CID 15073825) is (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one.
What is the SMILES notation for (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one?
The canonical SMILES for (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one is CCCCC[C@H]1/C=C/C=C\CCCCCCCC(=O)O1.
What is the InChIKey of (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one?
The InChIKey is HTERFNUMHPQMKV-IRQZEAMPSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-11-14-17-15-12-9-7-5-4-6-8-10-13-16-18(19)20-17/h7,9,12,15,17H,2-6,8,10-11,13-14,16H2,1H3/b9-7-,15-12+/t17-/m0/s1.
What are the key properties of (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one?
(10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one has a molecular weight of 278.44 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,12E,14S)-14-pentyl-1-oxacyclotetradeca-10,12-dien-2-one is sourced from PubChem (CID 15073825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).