1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate

C29H46O7 — CID 175147784

IUPAC1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OCC(O)CO
InChIInChI=1S/C29H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(32)36-29(34)26-20-18-17-19-25(26)28(33)35-23-24(31)22-30/h17-20,24,30-31H,2-16,21-23H2,1H3
InChIKeyLCNOTEWJSKTHQK-UHFFFAOYSA-N
MW506.68 g/mol
LogP6.14
Rot. Bonds21

About 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate

1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate (PubChem CID 175147784) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
PubChem CID175147784
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Name1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OCC(O)CO
InChIInChI=1S/C29H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(32)36-29(34)26-20-18-17-19-25(26)28(33)35-23-24(31)22-30/h17-20,24,30-31H,2-16,21-23H2,1H3
InChIKeyLCNOTEWJSKTHQK-UHFFFAOYSA-N
XLogP6.14
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
hexanoyl 2-aminobenzoate
CID 87304192
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate (CID 175147784) is 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)c1ccccc1C(=O)OCC(O)CO.
What is the InChIKey of 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate?
The InChIKey is LCNOTEWJSKTHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(32)36-29(34)26-20-18-17-19-25(26)28(33)35-23-24(31)22-30/h17-20,24,30-31H,2-16,21-23H2,1H3.
What are the key properties of 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate?
1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate has a molecular weight of 506.68 g/mol, XLogP of 6.14, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dihydroxypropyl) 2-O-octadecanoyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 175147784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).