(2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one

C19H34O3 — CID 58867899

IUPAC(2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-18(20)15-17-14-16(2)22-19(17)21/h14,16,18,20H,3-13,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyKXEMNQFXEBSLDN-FUHWJXTLSA-N
MW310.48 g/mol
LogP4.92
Rot. Bonds13

About (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 58867899) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one
PubChem CID58867899
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-18(20)15-17-14-16(2)22-19(17)21/h14,16,18,20H,3-13,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyKXEMNQFXEBSLDN-FUHWJXTLSA-N
XLogP4.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
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)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one (CID 58867899) is (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is KXEMNQFXEBSLDN-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-18(20)15-17-14-16(2)22-19(17)21/h14,16,18,20H,3-13,15H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 310.48 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R)-2-hydroxytetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 58867899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).