2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one

C19H34O3 — CID 162818844

IUPAC2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCCC(O)CC1CC(=O)C=C(C)O1
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-17(20)14-19-15-18(21)13-16(2)22-19/h13,17,19-20H,3-12,14-15H2,1-2H3
InChIKeyUJMNOSJXLDJKDE-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.92
Rot. Bonds12

About 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one

2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one (PubChem CID 162818844) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
PubChem CID162818844
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCCC(O)CC1CC(=O)C=C(C)O1
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-17(20)14-19-15-18(21)13-16(2)22-19/h13,17,19-20H,3-12,14-15H2,1-2H3
InChIKeyUJMNOSJXLDJKDE-UHFFFAOYSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
CID 163108678
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(6S)-6-[(2S)-2-hydroxyheptyl]oxan-2-one
CID 11367886
(2R)-2-(2,4,6,8,10-pentahydroxypentacosyl)-2,3-dihydropyran-6-one
CID 53355124
(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
2-[(3E,6Z,9Z,12R,14S)-12-hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 6444215
2-[(12S,14R)-12-hydroxy-14-(2-hydroxyundecyl)-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 54153804
2-[(3Z,6Z,9Z,12S,14S)-12-hydroxy-14-[(2S)-2-hydroxyundecyl]-10-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-4-yl]acetic acid
CID 162943045
7-[(2R,4R,6R)-2,4,6-trihydroxytridecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 134842825
(3S,4S)-3-ethyl-4-(2-hydroxynonadeca-10,13-dienyl)oxetan-2-one
CID 154140005
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
1-(oxolan-2-yl)heptan-2-ol
CID 62606693

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one?
The IUPAC name of 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one (CID 162818844) is 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one is CCCCCCCCCCCC(O)CC1CC(=O)C=C(C)O1.
What is the InChIKey of 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one?
The InChIKey is UJMNOSJXLDJKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-17(20)14-19-15-18(21)13-16(2)22-19/h13,17,19-20H,3-12,14-15H2,1-2H3.
What are the key properties of 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one?
2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one has a molecular weight of 310.48 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxytridecyl)-6-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 162818844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).