2-heptylundecyl 12-hydroxyoctadecanoate

C36H72O3 — CID 71587273

IUPAC2-heptylundecyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H72O3/c1-4-7-10-13-16-20-24-29-34(28-23-19-11-8-5-2)33-39-36(38)32-27-22-18-15-14-17-21-26-31-35(37)30-25-12-9-6-3/h34-35,37H,4-33H2,1-3H3
InChIKeyKBWKMVXKZLTKME-UHFFFAOYSA-N
MW552.97 g/mol
LogP11.88
Rot. Bonds32

About 2-heptylundecyl 12-hydroxyoctadecanoate

2-heptylundecyl 12-hydroxyoctadecanoate (PubChem CID 71587273) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-heptylundecyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name2-heptylundecyl 12-hydroxyoctadecanoate
PubChem CID71587273
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name2-heptylundecyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H72O3/c1-4-7-10-13-16-20-24-29-34(28-23-19-11-8-5-2)33-39-36(38)32-27-22-18-15-14-17-21-26-31-35(37)30-25-12-9-6-3/h34-35,37H,4-33H2,1-3H3
InChIKeyKBWKMVXKZLTKME-UHFFFAOYSA-N
XLogP11.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 511.88
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

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930

Frequently Asked Questions

What is the IUPAC name of 2-heptylundecyl 12-hydroxyoctadecanoate?
The IUPAC name of 2-heptylundecyl 12-hydroxyoctadecanoate (CID 71587273) is 2-heptylundecyl 12-hydroxyoctadecanoate.
What is the SMILES notation for 2-heptylundecyl 12-hydroxyoctadecanoate?
The canonical SMILES for 2-heptylundecyl 12-hydroxyoctadecanoate is CCCCCCCCCC(CCCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 2-heptylundecyl 12-hydroxyoctadecanoate?
The InChIKey is KBWKMVXKZLTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O3/c1-4-7-10-13-16-20-24-29-34(28-23-19-11-8-5-2)33-39-36(38)32-27-22-18-15-14-17-21-26-31-35(37)30-25-12-9-6-3/h34-35,37H,4-33H2,1-3H3.
What are the key properties of 2-heptylundecyl 12-hydroxyoctadecanoate?
2-heptylundecyl 12-hydroxyoctadecanoate has a molecular weight of 552.97 g/mol, XLogP of 11.88, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 71587273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).