2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one

C20H28O2 — CID 10470104

IUPAC2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C1CC=CC(=O)O1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-16,18-19H,2-5,8,11,17H2,1H3/b7-6-,10-9-,13-12-,16-14+
InChIKeyAAZOGUKODIBPPO-XTDASVJISA-N
MW300.44 g/mol
LogP5.44
Rot. Bonds10

About 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one

2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one (PubChem CID 10470104) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
PubChem CID10470104
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C1CC=CC(=O)O1
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-16,18-19H,2-5,8,11,17H2,1H3/b7-6-,10-9-,13-12-,16-14+
InChIKeyAAZOGUKODIBPPO-XTDASVJISA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2S)-2-[10-[(1S,2S)-2-methylcyclopropyl]deca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 162888365
(2S)-2-[(1E,3E)-5-oxohepta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 11435683
(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
heptadeca-5,8,11-triene
CID 54101473
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one (CID 10470104) is 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one is CCCCC/C=C\C/C=C\C/C=C\C=C\C1CC=CC(=O)O1.
What is the InChIKey of 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one?
The InChIKey is AAZOGUKODIBPPO-XTDASVJISA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-16,18-19H,2-5,8,11,17H2,1H3/b7-6-,10-9-,13-12-,16-14+.
What are the key properties of 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one?
2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one has a molecular weight of 300.44 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 10470104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).