1-chloropropane-1,3-diol;octadecanoic acid

C21H43ClO4 — CID 175542698

IUPAC1-chloropropane-1,3-diol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OCCC(O)Cl
InChIInChI=1S/C18H36O2.C3H7ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-3(6)1-2-5/h2-17H2,1H3,(H,19,20);3,5-6H,1-2H2
InChIKeyXDDLATSZQUHVQO-UHFFFAOYSA-N
MW395.02 g/mol
LogP6.26
Rot. Bonds18

About 1-chloropropane-1,3-diol;octadecanoic acid

1-chloropropane-1,3-diol;octadecanoic acid (PubChem CID 175542698) has the molecular formula C21H43ClO4 and a molecular weight of 395.02 g/mol. Its IUPAC name is 1-chloropropane-1,3-diol;octadecanoic acid.

Molecular Properties

Compound Name1-chloropropane-1,3-diol;octadecanoic acid
PubChem CID175542698
Molecular FormulaC21H43ClO4
Molecular Weight395.02 g/mol
Exact Mass394.28
IUPAC Name1-chloropropane-1,3-diol;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.OCCC(O)Cl
InChIInChI=1S/C18H36O2.C3H7ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-3(6)1-2-5/h2-17H2,1H3,(H,19,20);3,5-6H,1-2H2
InChIKeyXDDLATSZQUHVQO-UHFFFAOYSA-N
XLogP6.26
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.02
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane-1,3-diol;bis(octadecanoic acid)
CID 161005414
(7R,8R)-7,8-dichlorohexadecanoic acid
CID 98055141
bis(hexanoic acid);3-methylpentane-1,5-diol
CID 87072933
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
disodium;hydride;tetradecanoic acid
CID 175149200
calcium;dodecanoic acid;hydride
CID 172998116

Frequently Asked Questions

What is the IUPAC name of 1-chloropropane-1,3-diol;octadecanoic acid?
The IUPAC name of 1-chloropropane-1,3-diol;octadecanoic acid (CID 175542698) is 1-chloropropane-1,3-diol;octadecanoic acid.
What is the SMILES notation for 1-chloropropane-1,3-diol;octadecanoic acid?
The canonical SMILES for 1-chloropropane-1,3-diol;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.OCCC(O)Cl.
What is the InChIKey of 1-chloropropane-1,3-diol;octadecanoic acid?
The InChIKey is XDDLATSZQUHVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C3H7ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-3(6)1-2-5/h2-17H2,1H3,(H,19,20);3,5-6H,1-2H2.
What are the key properties of 1-chloropropane-1,3-diol;octadecanoic acid?
1-chloropropane-1,3-diol;octadecanoic acid has a molecular weight of 395.02 g/mol, XLogP of 6.26, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane-1,3-diol;octadecanoic acid is sourced from PubChem (CID 175542698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).