2-hexadecanoyloxypentadecanoic acid

C31H60O4 — CID 133048852

IUPAC2-hexadecanoyloxypentadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-30(32)35-29(31(33)34)27-25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)
InChIKeyMLMFYVVSBLAHHC-UHFFFAOYSA-N
MW496.82 g/mol
LogP10.17
Rot. Bonds28

About 2-hexadecanoyloxypentadecanoic acid

2-hexadecanoyloxypentadecanoic acid (PubChem CID 133048852) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 2-hexadecanoyloxypentadecanoic acid.

Molecular Properties

Compound Name2-hexadecanoyloxypentadecanoic acid
PubChem CID133048852
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name2-hexadecanoyloxypentadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-30(32)35-29(31(33)34)27-25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34)
InChIKeyMLMFYVVSBLAHHC-UHFFFAOYSA-N
XLogP10.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 510.17
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

2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
azane;2-decanoyloxyhexanoic acid;hydrate
CID 173345628
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-pentacosanoyloxybutanoic acid
CID 138267114
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467

Frequently Asked Questions

What is the IUPAC name of 2-hexadecanoyloxypentadecanoic acid?
The IUPAC name of 2-hexadecanoyloxypentadecanoic acid (CID 133048852) is 2-hexadecanoyloxypentadecanoic acid.
What is the SMILES notation for 2-hexadecanoyloxypentadecanoic acid?
The canonical SMILES for 2-hexadecanoyloxypentadecanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-hexadecanoyloxypentadecanoic acid?
The InChIKey is MLMFYVVSBLAHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-30(32)35-29(31(33)34)27-25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H,33,34).
What are the key properties of 2-hexadecanoyloxypentadecanoic acid?
2-hexadecanoyloxypentadecanoic acid has a molecular weight of 496.82 g/mol, XLogP of 10.17, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecanoyloxypentadecanoic acid is sourced from PubChem (CID 133048852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).