9-heptanoyloxypentacosanoic acid

C32H62O4 — CID 138191859

IUPAC9-heptanoyloxypentacosanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C32H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-22-26-30(36-32(35)29-25-8-6-4-2)27-23-20-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
InChIKeyKBUYNXKEXZSIAE-UHFFFAOYSA-N
MW510.84 g/mol
LogP10.56
Rot. Bonds29

About 9-heptanoyloxypentacosanoic acid

9-heptanoyloxypentacosanoic acid (PubChem CID 138191859) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is 9-heptanoyloxypentacosanoic acid.

Molecular Properties

Compound Name9-heptanoyloxypentacosanoic acid
PubChem CID138191859
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Name9-heptanoyloxypentacosanoic acid
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C32H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-22-26-30(36-32(35)29-25-8-6-4-2)27-23-20-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)
InChIKeyKBUYNXKEXZSIAE-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

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 9-heptanoyloxypentacosanoic acid?
The IUPAC name of 9-heptanoyloxypentacosanoic acid (CID 138191859) is 9-heptanoyloxypentacosanoic acid.
What is the SMILES notation for 9-heptanoyloxypentacosanoic acid?
The canonical SMILES for 9-heptanoyloxypentacosanoic acid is CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of 9-heptanoyloxypentacosanoic acid?
The InChIKey is KBUYNXKEXZSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-22-26-30(36-32(35)29-25-8-6-4-2)27-23-20-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34).
What are the key properties of 9-heptanoyloxypentacosanoic acid?
9-heptanoyloxypentacosanoic 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 9-heptanoyloxypentacosanoic acid is sourced from PubChem (CID 138191859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).