(2S)-4-hexadecyl-2-methyl-2H-furan-5-one

C21H38O2 — CID 14188599

IUPAC(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h18-19H,3-17H2,1-2H3/t19-/m0/s1
InChIKeyNCCJSLVFKCUXJL-IBGZPJMESA-N
MW322.53 g/mol
LogP6.73
Rot. Bonds15

About (2S)-4-hexadecyl-2-methyl-2H-furan-5-one

(2S)-4-hexadecyl-2-methyl-2H-furan-5-one (PubChem CID 14188599) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (2S)-4-hexadecyl-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
PubChem CID14188599
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(2S)-4-hexadecyl-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h18-19H,3-17H2,1-2H3/t19-/m0/s1
InChIKeyNCCJSLVFKCUXJL-IBGZPJMESA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.73
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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Related Compounds

(2R)-4-heptyl-2-methyl-2H-furan-5-one
CID 10774282
(2S)-2-methyl-4-[14-[(2R)-2-methyl-5-oxo-2H-furan-4-yl]tetradecyl]-2H-furan-5-one
CID 101036422
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
(2S)-2-methyl-4-[15-[(2R,3S)-3-tetradecyloxiran-2-yl]pentadecyl]-2H-furan-5-one
CID 101256892
(2R)-4-[12-[(2R,3R)-3-[2-[(2R,3S)-3-[2-[(2R,3R)-3-decyloxiran-2-yl]ethyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
CID 162895039
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(2S)-2-methyl-4-[14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-2H-furan-5-one
CID 162927180
2-methyl-4-(7-methylnonyl)-2H-furan-5-one
CID 73240313
(2S)-4-[13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 101218919
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
(2S)-4-[(E)-16-[(2S,3S)-3-dodecyloxiran-2-yl]hexadec-13-enyl]-2-methyl-2H-furan-5-one
CID 154496528
(2S)-4-[(17S)-17-hydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
CID 162880099

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hexadecyl-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-hexadecyl-2-methyl-2H-furan-5-one (CID 14188599) is (2S)-4-hexadecyl-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-hexadecyl-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-hexadecyl-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCCCC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-hexadecyl-2-methyl-2H-furan-5-one?
The InChIKey is NCCJSLVFKCUXJL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h18-19H,3-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-4-hexadecyl-2-methyl-2H-furan-5-one?
(2S)-4-hexadecyl-2-methyl-2H-furan-5-one has a molecular weight of 322.53 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hexadecyl-2-methyl-2H-furan-5-one is sourced from PubChem (CID 14188599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).