(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate

C21H41ClO4 — CID 175285003

IUPAC(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)C(O)Cl
InChIInChI=1S/C21H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-19(18-23)21(22)25/h19,21,23,25H,2-18H2,1H3
InChIKeyUTZINPVTMJZDPI-UHFFFAOYSA-N
MW393.01 g/mol
LogP5.71
Rot. Bonds19

About (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate

(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate (PubChem CID 175285003) has the molecular formula C21H41ClO4 and a molecular weight of 393.01 g/mol. Its IUPAC name is (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate.

Molecular Properties

Compound Name(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
PubChem CID175285003
Molecular FormulaC21H41ClO4
Molecular Weight393.01 g/mol
Exact Mass392.27
IUPAC Name(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)C(O)Cl
InChIInChI=1S/C21H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-19(18-23)21(22)25/h19,21,23,25H,2-18H2,1H3
InChIKeyUTZINPVTMJZDPI-UHFFFAOYSA-N
XLogP5.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.01
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
CID 175157388
5-decanoyloxyoctan-4-yl decanoate
CID 140526612
dihydroxymethyl nonanoate
CID 118275765
[5,6-dihydroxy-2,3-di(octanoyloxy)hexyl] octanoate
CID 54500503
1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
1-chloropropyl octanoate
CID 177226407
1-hydroxybutyl tetradecanoate
CID 141075613
1-hydroxypropan-2-yl henicosanoate
CID 102118706

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate?
The IUPAC name of (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate (CID 175285003) is (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate.
What is the SMILES notation for (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate?
The canonical SMILES for (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CO)C(O)Cl.
What is the InChIKey of (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate?
The InChIKey is UTZINPVTMJZDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-19(18-23)21(22)25/h19,21,23,25H,2-18H2,1H3.
What are the key properties of (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate?
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate has a molecular weight of 393.01 g/mol, XLogP of 5.71, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate is sourced from PubChem (CID 175285003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).