3-pentadecanoyloxydodecanoic acid

C27H52O4 — CID 171117414

IUPAC3-pentadecanoyloxydodecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-27(30)31-25(24-26(28)29)22-20-18-16-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,28,29)
InChIKeyVTVMVKUGLQESHH-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.60
Rot. Bonds24

About 3-pentadecanoyloxydodecanoic acid

3-pentadecanoyloxydodecanoic acid (PubChem CID 171117414) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 3-pentadecanoyloxydodecanoic acid.

Molecular Properties

Compound Name3-pentadecanoyloxydodecanoic acid
PubChem CID171117414
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name3-pentadecanoyloxydodecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-27(30)31-25(24-26(28)29)22-20-18-16-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,28,29)
InChIKeyVTVMVKUGLQESHH-UHFFFAOYSA-N
XLogP8.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-pentadecanoyloxydodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-dodecanoyloxyhexanoic acid
CID 171117373
3-heptadecanoyloxyhexanoic acid
CID 171117383
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732

Frequently Asked Questions

What is the IUPAC name of 3-pentadecanoyloxydodecanoic acid?
The IUPAC name of 3-pentadecanoyloxydodecanoic acid (CID 171117414) is 3-pentadecanoyloxydodecanoic acid.
What is the SMILES notation for 3-pentadecanoyloxydodecanoic acid?
The canonical SMILES for 3-pentadecanoyloxydodecanoic acid is CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-pentadecanoyloxydodecanoic acid?
The InChIKey is VTVMVKUGLQESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-27(30)31-25(24-26(28)29)22-20-18-16-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,28,29).
What are the key properties of 3-pentadecanoyloxydodecanoic acid?
3-pentadecanoyloxydodecanoic acid has a molecular weight of 440.71 g/mol, XLogP of 8.60, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecanoyloxydodecanoic acid is sourced from PubChem (CID 171117414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).