2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one

C27H48O2 — CID 91704729

IUPAC2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC1CC(=O)C=C(C)O1
InChIInChI=1S/C27H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24-26(28)23-25(2)29-27/h10-11,23,27H,3-9,12-22,24H2,1-2H3/b11-10-
InChIKeySQWASCWUQBNPCS-KHPPLWFESA-N
MW404.68 g/mol
LogP8.85
Rot. Bonds19

About 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one

2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one (PubChem CID 91704729) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one
PubChem CID91704729
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC1CC(=O)C=C(C)O1
InChIInChI=1S/C27H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24-26(28)23-25(2)29-27/h10-11,23,27H,3-9,12-22,24H2,1-2H3/b11-10-
InChIKeySQWASCWUQBNPCS-KHPPLWFESA-N
XLogP8.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.85
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'}

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Related Compounds

(2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one
CID 122181667
(2R)-6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one
CID 162948881
(2R)-2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one
CID 162978914
(2R)-6-methyl-2-[(Z)-nonadec-10-enyl]-2,3-dihydropyran-4-one
CID 162982582
10-(6-Methyl-4-oxo-2,3-dihydropyran-2-yl)decanal
CID 101504441
3-Oxocyclohex-1-en-1-yl (9e)-octadec-9-enoate
CID 13964257
3-Oxocyclohex-1-en-1-yl (9z)-octadec-9-enoate
CID 13964258
2-Hexyl-6-(trifluoromethyl)-2,3-dihydropyran-4-one
CID 10634406
(Z)-6-Methyl-2-(nonadec-10-en-1-yl)-2H-pyran-4(3H)-one
CID 91704728
(Z)-6-Methyl-2-(tricos-14-en-1-yl)-2H-pyran-4(3H)-one
CID 91704730
Cyclohex-2-enone-3-yl linoleate
CID 13964260
2-(14-Tricosenyl)-2,3-dihydro-6-methyl-4h-pyran-4-one
CID 53753624

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one?
The IUPAC name of 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one (CID 91704729) is 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one is CCCCCCCC/C=C\CCCCCCCCCCCC1CC(=O)C=C(C)O1.
What is the InChIKey of 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one?
The InChIKey is SQWASCWUQBNPCS-KHPPLWFESA-N. The full InChI is InChI=1S/C27H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24-26(28)23-25(2)29-27/h10-11,23,27H,3-9,12-22,24H2,1-2H3/b11-10-.
What are the key properties of 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one?
2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one has a molecular weight of 404.68 g/mol, XLogP of 8.85, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-henicos-12-enyl]-6-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 91704729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).