[1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate

C22H32O4 — CID 171119893

IUPAC[1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate
SMILESCCCC/C=C\C/C=C\C/C=C\CCC1=CC(OC)(OC(C)=O)CC1=O
InChIInChI=1S/C22H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(25-3,18-21(20)24)26-19(2)23/h7-8,10-11,13-14,17H,4-6,9,12,15-16,18H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyRKFHNCDDZZBUNK-JPFHKJGASA-N
MW360.49 g/mol
LogP5.21
Rot. Bonds12

About [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate

[1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate (PubChem CID 171119893) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate
PubChem CID171119893
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate
SMILESCCCC/C=C\C/C=C\C/C=C\CCC1=CC(OC)(OC(C)=O)CC1=O
InChIInChI=1S/C22H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(25-3,18-21(20)24)26-19(2)23/h7-8,10-11,13-14,17H,4-6,9,12,15-16,18H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyRKFHNCDDZZBUNK-JPFHKJGASA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate (CID 171119893) is [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate is CCCC/C=C\C/C=C\C/C=C\CCC1=CC(OC)(OC(C)=O)CC1=O.
What is the InChIKey of [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate?
The InChIKey is RKFHNCDDZZBUNK-JPFHKJGASA-N. The full InChI is InChI=1S/C22H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-22(25-3,18-21(20)24)26-19(2)23/h7-8,10-11,13-14,17H,4-6,9,12,15-16,18H2,1-3H3/b8-7-,11-10-,14-13-.
What are the key properties of [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate?
[1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-4-oxo-3-[(3Z,6Z,9Z)-tetradeca-3,6,9-trienyl]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 171119893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).