2-hydroxyoctadecanoic acid;propane-1,2-diol

C21H44O5 — CID 87070694

IUPAC2-hydroxyoctadecanoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCCC(O)C(=O)O
InChIInChI=1S/C18H36O3.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-3(5)2-4/h17,19H,2-16H2,1H3,(H,20,21);3-5H,2H2,1H3
InChIKeySEBABJIIUXZALO-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.66
Rot. Bonds17

About 2-hydroxyoctadecanoic acid;propane-1,2-diol

2-hydroxyoctadecanoic acid;propane-1,2-diol (PubChem CID 87070694) has the molecular formula C21H44O5 and a molecular weight of 376.58 g/mol. Its IUPAC name is 2-hydroxyoctadecanoic acid;propane-1,2-diol.

Molecular Properties

Compound Name2-hydroxyoctadecanoic acid;propane-1,2-diol
PubChem CID87070694
Molecular FormulaC21H44O5
Molecular Weight376.58 g/mol
Exact Mass376.32
IUPAC Name2-hydroxyoctadecanoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCCC(O)C(=O)O
InChIInChI=1S/C18H36O3.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-3(5)2-4/h17,19H,2-16H2,1H3,(H,20,21);3-5H,2H2,1H3
InChIKeySEBABJIIUXZALO-UHFFFAOYSA-N
XLogP4.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxytetradecanoic acid;titanium
CID 174290276
2-hydroxyheptanoic acid
CID 2750949
sodium;hydride;2-hydroxynonanoic acid
CID 175073840
ethene;2-hydroxyoctadecanoic acid;propane-1,2,3-triol
CID 88633395
hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 131718041
(2R)-2-hydroxyhexanoic acid
CID 6995511
2-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989363
3-hydroperoxypropane-1,2-diol;2-hydroxyoctadecanoic acid
CID 87746572

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyoctadecanoic acid;propane-1,2-diol?
The IUPAC name of 2-hydroxyoctadecanoic acid;propane-1,2-diol (CID 87070694) is 2-hydroxyoctadecanoic acid;propane-1,2-diol.
What is the SMILES notation for 2-hydroxyoctadecanoic acid;propane-1,2-diol?
The canonical SMILES for 2-hydroxyoctadecanoic acid;propane-1,2-diol is CC(O)CO.CCCCCCCCCCCCCCCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxyoctadecanoic acid;propane-1,2-diol?
The InChIKey is SEBABJIIUXZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-3(5)2-4/h17,19H,2-16H2,1H3,(H,20,21);3-5H,2H2,1H3.
What are the key properties of 2-hydroxyoctadecanoic acid;propane-1,2-diol?
2-hydroxyoctadecanoic acid;propane-1,2-diol has a molecular weight of 376.58 g/mol, XLogP of 4.66, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyoctadecanoic acid;propane-1,2-diol is sourced from PubChem (CID 87070694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).