[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate

C19H37ClO3 — CID 95858731

IUPAC[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CCl
InChIInChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,21H,2-17H2,1H3/t18-/m0/s1
InChIKeyNURTYQLWOUBFLF-SFHVURJKSA-N
MW348.96 g/mol
LogP5.61
Rot. Bonds17

About [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate

[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate (PubChem CID 95858731) has the molecular formula C19H37ClO3 and a molecular weight of 348.96 g/mol. Its IUPAC name is [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
PubChem CID95858731
Molecular FormulaC19H37ClO3
Molecular Weight348.96 g/mol
Exact Mass348.24
IUPAC Name[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO)CCl
InChIInChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,21H,2-17H2,1H3/t18-/m0/s1
InChIKeyNURTYQLWOUBFLF-SFHVURJKSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.96
LogP ≤ 55.61
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

(1-chloro-3-hydroxypropan-2-yl) dodecanoate
CID 71749760
1-hydroxybutan-2-yl docosanoate
CID 162164384
1-hydroxytetradecan-2-yl octanoate
CID 10546211
[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102
[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
CID 125340973
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate?
The IUPAC name of [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate (CID 95858731) is [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate?
The canonical SMILES for [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CCl.
What is the InChIKey of [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate?
The InChIKey is NURTYQLWOUBFLF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,21H,2-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate?
[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate has a molecular weight of 348.96 g/mol, XLogP of 5.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 95858731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).