3-dodecanoyloxyhexanoic acid

C18H34O4 — CID 171117373

IUPAC3-dodecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-14-18(21)22-16(13-4-2)15-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyZZHGZJKGNRKJMH-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.09
Rot. Bonds15

About 3-dodecanoyloxyhexanoic acid

3-dodecanoyloxyhexanoic acid (PubChem CID 171117373) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-dodecanoyloxyhexanoic acid.

Molecular Properties

Compound Name3-dodecanoyloxyhexanoic acid
PubChem CID171117373
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name3-dodecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O
InChIInChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-14-18(21)22-16(13-4-2)15-17(19)20/h16H,3-15H2,1-2H3,(H,19,20)
InChIKeyZZHGZJKGNRKJMH-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.09
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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Related Compounds

3-heptadecanoyloxyhexanoic acid
CID 171117383
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-[(Z)-tricos-14-enoyl]oxyhexanoic acid
CID 171117403
3-heptacosanoyloxypentanoic acid
CID 138218123
3-octadecanoyloxypentanoic acid
CID 138205096
3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxyhexanoic acid
CID 171117390
7-hexadecanoyloxydecanoic acid
CID 138202190

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyloxyhexanoic acid?
The IUPAC name of 3-dodecanoyloxyhexanoic acid (CID 171117373) is 3-dodecanoyloxyhexanoic acid.
What is the SMILES notation for 3-dodecanoyloxyhexanoic acid?
The canonical SMILES for 3-dodecanoyloxyhexanoic acid is CCCCCCCCCCCC(=O)OC(CCC)CC(=O)O.
What is the InChIKey of 3-dodecanoyloxyhexanoic acid?
The InChIKey is ZZHGZJKGNRKJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-14-18(21)22-16(13-4-2)15-17(19)20/h16H,3-15H2,1-2H3,(H,19,20).
What are the key properties of 3-dodecanoyloxyhexanoic acid?
3-dodecanoyloxyhexanoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyloxyhexanoic acid is sourced from PubChem (CID 171117373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).