octadecyl 2-chloro-2-hydroxyacetate

C20H39ClO3 — CID 174607709

IUPACoctadecyl 2-chloro-2-hydroxyacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(O)Cl
InChIInChI=1S/C20H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(23)19(21)22/h19,22H,2-18H2,1H3
InChIKeyPOEPGKHKCSIZSU-UHFFFAOYSA-N
MW362.98 g/mol
LogP6.35
Rot. Bonds18

About octadecyl 2-chloro-2-hydroxyacetate

octadecyl 2-chloro-2-hydroxyacetate (PubChem CID 174607709) has the molecular formula C20H39ClO3 and a molecular weight of 362.98 g/mol. Its IUPAC name is octadecyl 2-chloro-2-hydroxyacetate.

Molecular Properties

Compound Nameoctadecyl 2-chloro-2-hydroxyacetate
PubChem CID174607709
Molecular FormulaC20H39ClO3
Molecular Weight362.98 g/mol
Exact Mass362.26
IUPAC Nameoctadecyl 2-chloro-2-hydroxyacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(O)Cl
InChIInChI=1S/C20H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(23)19(21)22/h19,22H,2-18H2,1H3
InChIKeyPOEPGKHKCSIZSU-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.98
LogP ≤ 56.35
H-Bond Donors ≤ 51
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

nonyl 2-chloropropanoate
CID 527519
dipentyl 2,3-dichlorobutanedioate
CID 87640918
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
octyl 2-chloro-3-fluoropropanoate
CID 169291146
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
tridecyl 2,3-dihydroxypropanoate
CID 141488973

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-chloro-2-hydroxyacetate?
The IUPAC name of octadecyl 2-chloro-2-hydroxyacetate (CID 174607709) is octadecyl 2-chloro-2-hydroxyacetate.
What is the SMILES notation for octadecyl 2-chloro-2-hydroxyacetate?
The canonical SMILES for octadecyl 2-chloro-2-hydroxyacetate is CCCCCCCCCCCCCCCCCCOC(=O)C(O)Cl.
What is the InChIKey of octadecyl 2-chloro-2-hydroxyacetate?
The InChIKey is POEPGKHKCSIZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(23)19(21)22/h19,22H,2-18H2,1H3.
What are the key properties of octadecyl 2-chloro-2-hydroxyacetate?
octadecyl 2-chloro-2-hydroxyacetate has a molecular weight of 362.98 g/mol, XLogP of 6.35, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-chloro-2-hydroxyacetate is sourced from PubChem (CID 174607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).