(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one

C19H34O2 — CID 163108678

IUPAC(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCCCC[C@H]1CC(=O)C=C(C)O1
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16-18(20)15-17(2)21-19/h15,19H,3-14,16H2,1-2H3/t19-/m0/s1
InChIKeyFONOWZGOSWFRBC-IBGZPJMESA-N
MW294.48 g/mol
LogP5.95
Rot. Bonds12

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

(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one (PubChem CID 163108678) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
PubChem CID163108678
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCCCC[C@H]1CC(=O)C=C(C)O1
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16-18(20)15-17(2)21-19/h15,19H,3-14,16H2,1-2H3/t19-/m0/s1
InChIKeyFONOWZGOSWFRBC-IBGZPJMESA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one (CID 163108678) is (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one is CCCCCCCCCCCCC[C@H]1CC(=O)C=C(C)O1.
What is the InChIKey of (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one?
The InChIKey is FONOWZGOSWFRBC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-16-18(20)15-17(2)21-19/h15,19H,3-14,16H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one?
(2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one has a molecular weight of 294.48 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-2-tridecyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 163108678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).