4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one

C20H34O5 — CID 21145936

IUPAC4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
SMILESCC(C)CCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O
InChIInChI=1S/C20H34O5/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(22)18-19(23)17(14-21)25-20(18)24/h15,18,21,23H,3-14H2,1-2H3
InChIKeyNCFXFLVNGIWWKZ-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.44
Rot. Bonds14

About 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one

4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one (PubChem CID 21145936) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
PubChem CID21145936
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one
SMILESCC(C)CCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O
InChIInChI=1S/C20H34O5/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(22)18-19(23)17(14-21)25-20(18)24/h15,18,21,23H,3-14H2,1-2H3
InChIKeyNCFXFLVNGIWWKZ-UHFFFAOYSA-N
XLogP4.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
CID 21145938
(4R)-4-(hydroxymethyl)-3-(7-methyloctanoyl)oxolan-2-one
CID 23241315
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
(2R)-3-hydroxy-1,2-dimethyl-4-(13-methyltetradecanoyl)-2H-pyrrol-5-one
CID 163021268
(3R,4R)-4-(hydroxymethyl)-3-(5-methylhexanoyl)oxolan-2-one
CID 15109416
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one?
The IUPAC name of 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one (CID 21145936) is 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one.
What is the SMILES notation for 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one?
The canonical SMILES for 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one is CC(C)CCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O.
What is the InChIKey of 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one?
The InChIKey is NCFXFLVNGIWWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-16(22)18-19(23)17(14-21)25-20(18)24/h15,18,21,23H,3-14H2,1-2H3.
What are the key properties of 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one?
4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one has a molecular weight of 354.49 g/mol, XLogP of 4.44, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(hydroxymethyl)-3-(13-methyltetradecanoyl)-3H-furan-2-one is sourced from PubChem (CID 21145936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).