(2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one

C19H32O3 — CID 10357947

IUPAC(2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C19H32O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyIBSUGPKFCLTAFW-INIZCTEOSA-N
MW308.46 g/mol
LogP5.13
Rot. Bonds11

About (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one

(2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one (PubChem CID 10357947) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
PubChem CID10357947
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C19H32O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h16H,4-14H2,1-3H3/t16-/m0/s1
InChIKeyIBSUGPKFCLTAFW-INIZCTEOSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one (CID 10357947) is (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one is CCCCCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O.
What is the InChIKey of (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is IBSUGPKFCLTAFW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32O3/c1-4-5-6-7-8-9-10-11-12-13-17(20)18-15(2)14-16(3)22-19(18)21/h16H,4-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
(2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 308.46 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-dodecanoyl-2,4-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10357947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).