(2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one

C21H34O3 — CID 10759179

IUPAC(2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one
SMILESC/C=C/CCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20-17(2)16-18(3)24-21(20)23/h4-5,18H,6-16H2,1-3H3/b5-4+/t18-/m0/s1
InChIKeyTVGUMWJNRTVELQ-WRFKIARRSA-N
MW334.50 g/mol
LogP5.68
Rot. Bonds12

About (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one

(2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one (PubChem CID 10759179) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one
PubChem CID10759179
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one
SMILESC/C=C/CCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20-17(2)16-18(3)24-21(20)23/h4-5,18H,6-16H2,1-3H3/b5-4+/t18-/m0/s1
InChIKeyTVGUMWJNRTVELQ-WRFKIARRSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one (CID 10759179) is (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one is C/C=C/CCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O.
What is the InChIKey of (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one?
The InChIKey is TVGUMWJNRTVELQ-WRFKIARRSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(22)20-17(2)16-18(3)24-21(20)23/h4-5,18H,6-16H2,1-3H3/b5-4+/t18-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one?
(2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one has a molecular weight of 334.50 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-5-[(E)-tetradec-12-enoyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 10759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).