2-chloro-3-octadecoxypropan-1-ol

C21H43ClO2 — CID 71347579

IUPAC2-chloro-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(Cl)CO
InChIInChI=1S/C21H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(22)19-23/h21,23H,2-20H2,1H3
InChIKeyMFOIGDHRJZOEJS-UHFFFAOYSA-N
MW363.03 g/mol
LogP6.86
Rot. Bonds20

About 2-chloro-3-octadecoxypropan-1-ol

2-chloro-3-octadecoxypropan-1-ol (PubChem CID 71347579) has the molecular formula C21H43ClO2 and a molecular weight of 363.03 g/mol. Its IUPAC name is 2-chloro-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Name2-chloro-3-octadecoxypropan-1-ol
PubChem CID71347579
Molecular FormulaC21H43ClO2
Molecular Weight363.03 g/mol
Exact Mass362.30
IUPAC Name2-chloro-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(Cl)CO
InChIInChI=1S/C21H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(22)19-23/h21,23H,2-20H2,1H3
InChIKeyMFOIGDHRJZOEJS-UHFFFAOYSA-N
XLogP6.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.03
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-(2,3-dichloropropoxy)hexane
CID 14269129
2-(decoxymethyl)propane-1,3-diol
CID 138675067
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
2-methyl-3-undecoxypropan-1-ol
CID 138675065
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
(2R)-2-(hexadecoxymethyl)butan-1-ol
CID 134215286
CID 59733240
CID 59733240
(2S)-3-pentoxypropane-1,2-diol
CID 56628191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-octadecoxypropan-1-ol?
The IUPAC name of 2-chloro-3-octadecoxypropan-1-ol (CID 71347579) is 2-chloro-3-octadecoxypropan-1-ol.
What is the SMILES notation for 2-chloro-3-octadecoxypropan-1-ol?
The canonical SMILES for 2-chloro-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOCC(Cl)CO.
What is the InChIKey of 2-chloro-3-octadecoxypropan-1-ol?
The InChIKey is MFOIGDHRJZOEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(22)19-23/h21,23H,2-20H2,1H3.
What are the key properties of 2-chloro-3-octadecoxypropan-1-ol?
2-chloro-3-octadecoxypropan-1-ol has a molecular weight of 363.03 g/mol, XLogP of 6.86, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-octadecoxypropan-1-ol is sourced from PubChem (CID 71347579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).