2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid

C29H54O7 — CID 118438002

IUPAC2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC(=O)CCOC(=O)CC(O)CCCCC)C(=O)O
InChIInChI=1S/C29H54O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(29(33)34)36-27(31)22-23-35-28(32)24-25(30)20-18-6-4-2/h25-26,30H,3-24H2,1-2H3,(H,33,34)
InChIKeyDXSCWPULEVDUFG-UHFFFAOYSA-N
MW514.74 g/mol
LogP7.12
Rot. Bonds26

About 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid

2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid (PubChem CID 118438002) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid.

Molecular Properties

Compound Name2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid
PubChem CID118438002
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(OC(=O)CCOC(=O)CC(O)CCCCC)C(=O)O
InChIInChI=1S/C29H54O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(29(33)34)36-27(31)22-23-35-28(32)24-25(30)20-18-6-4-2/h25-26,30H,3-24H2,1-2H3,(H,33,34)
InChIKeyDXSCWPULEVDUFG-UHFFFAOYSA-N
XLogP7.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
octadecyl 3-hydroxydocosanoate
CID 139650749
2-(2-hydroxyoctanoyloxy)decanoic acid
CID 57111735
2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
CID 54201364
azane;2-decanoyloxyhexanoic acid;hydrate
CID 173345628
4-[3-(3-hydroxyheptanoyloxy)propanoyloxy]butanoic acid
CID 87325946
octadecyl 3,7-dihydroxyheptanoate
CID 174306119

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid?
The IUPAC name of 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid (CID 118438002) is 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid.
What is the SMILES notation for 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid?
The canonical SMILES for 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid is CCCCCCCCCCCCCCCCC(OC(=O)CCOC(=O)CC(O)CCCCC)C(=O)O.
What is the InChIKey of 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid?
The InChIKey is DXSCWPULEVDUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-26(29(33)34)36-27(31)22-23-35-28(32)24-25(30)20-18-6-4-2/h25-26,30H,3-24H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid?
2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid has a molecular weight of 514.74 g/mol, XLogP of 7.12, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxyoctanoyloxy)propanoyloxy]octadecanoic acid is sourced from PubChem (CID 118438002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).