3-heptacosanoyloxypentanoic acid

C32H62O4 — CID 138218123

IUPAC3-heptacosanoyloxypentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CC(=O)O
InChIInChI=1S/C32H62O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-30(4-2)29-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
InChIKeyNFMRYWUCCOPYPD-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.56
Rot. Bonds29

About 3-heptacosanoyloxypentanoic acid

3-heptacosanoyloxypentanoic acid (PubChem CID 138218123) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 3-heptacosanoyloxypentanoic acid.

Molecular Properties

Compound Name3-heptacosanoyloxypentanoic acid
PubChem CID138218123
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name3-heptacosanoyloxypentanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CC(=O)O
InChIInChI=1S/C32H62O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-30(4-2)29-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
InChIKeyNFMRYWUCCOPYPD-UHFFFAOYSA-N
XLogP10.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 510.56
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-octadecanoyloxypentanoic acid
CID 138205096
3-[(Z)-icos-11-enoyl]oxypentanoic acid
CID 138165140
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-dodecanoyloxyhexanoic acid
CID 171117373
3-nonanoyloxydodecanoic acid
CID 171117444
3-heptadecanoyloxyhexanoic acid
CID 171117383
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748

Frequently Asked Questions

What is the IUPAC name of 3-heptacosanoyloxypentanoic acid?
The IUPAC name of 3-heptacosanoyloxypentanoic acid (CID 138218123) is 3-heptacosanoyloxypentanoic acid.
What is the SMILES notation for 3-heptacosanoyloxypentanoic acid?
The canonical SMILES for 3-heptacosanoyloxypentanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CC(=O)O.
What is the InChIKey of 3-heptacosanoyloxypentanoic acid?
The InChIKey is NFMRYWUCCOPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-30(4-2)29-31(33)34/h30H,3-29H2,1-2H3,(H,33,34).
What are the key properties of 3-heptacosanoyloxypentanoic acid?
3-heptacosanoyloxypentanoic acid has a molecular weight of 510.84 g/mol, XLogP of 10.56, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptacosanoyloxypentanoic acid is sourced from PubChem (CID 138218123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).