6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one

C29H52O2 — CID 91704730

IUPAC6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC1CC(=O)C=C(C)O1
InChIInChI=1S/C29H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26-28(30)25-27(2)31-29/h10-11,25,29H,3-9,12-24,26H2,1-2H3/b11-10-
InChIKeyDCWXKWMWPSIAIY-KHPPLWFESA-N
MW432.73 g/mol
LogP9.63
Rot. Bonds21

About 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one

6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one (PubChem CID 91704730) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one
PubChem CID91704730
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC1CC(=O)C=C(C)O1
InChIInChI=1S/C29H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26-28(30)25-27(2)31-29/h10-11,25,29H,3-9,12-24,26H2,1-2H3/b11-10-
InChIKeyDCWXKWMWPSIAIY-KHPPLWFESA-N
XLogP9.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 59.63
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)-2-(henicos-12-en-1-yl)-6-methyl-2H-pyran-4(3H)-one
CID 91704729
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 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one?
The IUPAC name of 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one (CID 91704730) is 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one?
The canonical SMILES for 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one is CCCCCCCC/C=C\CCCCCCCCCCCCCC1CC(=O)C=C(C)O1.
What is the InChIKey of 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one?
The InChIKey is DCWXKWMWPSIAIY-KHPPLWFESA-N. The full InChI is InChI=1S/C29H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26-28(30)25-27(2)31-29/h10-11,25,29H,3-9,12-24,26H2,1-2H3/b11-10-.
What are the key properties of 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one?
6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one has a molecular weight of 432.73 g/mol, XLogP of 9.63, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(Z)-tricos-14-enyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 91704730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).