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

C19H34O3 — CID 122181667

IUPAC(2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCC[C@H](O)C[C@H]1CC(=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/t17-,19-/m0/s1
InChIKeyUJMNOSJXLDJKDE-HKUYNNGSSA-N
MW310.48 g/mol
LogP4.92
Rot. Bonds12

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

(2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one (PubChem CID 122181667) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one
PubChem CID122181667
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCC[C@H](O)C[C@H]1CC(=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/t17-,19-/m0/s1
InChIKeyUJMNOSJXLDJKDE-HKUYNNGSSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one (CID 122181667) is (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one is CCCCCCCCCCC[C@H](O)C[C@H]1CC(=O)C=C(C)O1.
What is the InChIKey of (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one?
The InChIKey is UJMNOSJXLDJKDE-HKUYNNGSSA-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/t17-,19-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one?
(2S)-2-[(2S)-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 (2S)-2-[(2S)-2-hydroxytridecyl]-6-methyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 122181667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).