(1-chloro-3-hydroxypropan-2-yl) dodecanoate

C15H29ClO3 — CID 71749760

IUPAC(1-chloro-3-hydroxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CO)CCl
InChIInChI=1S/C15H29ClO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,17H,2-13H2,1H3
InChIKeyVMJJFRKQHWIEOL-UHFFFAOYSA-N
MW292.85 g/mol
LogP4.05
Rot. Bonds13

About (1-chloro-3-hydroxypropan-2-yl) dodecanoate

(1-chloro-3-hydroxypropan-2-yl) dodecanoate (PubChem CID 71749760) has the molecular formula C15H29ClO3 and a molecular weight of 292.85 g/mol. Its IUPAC name is (1-chloro-3-hydroxypropan-2-yl) dodecanoate.

Molecular Properties

Compound Name(1-chloro-3-hydroxypropan-2-yl) dodecanoate
PubChem CID71749760
Molecular FormulaC15H29ClO3
Molecular Weight292.85 g/mol
Exact Mass292.18
IUPAC Name(1-chloro-3-hydroxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CO)CCl
InChIInChI=1S/C15H29ClO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,17H,2-13H2,1H3
InChIKeyVMJJFRKQHWIEOL-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.05
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

[(2R)-1-chloro-3-hydroxypropan-2-yl] hexadecanoate
CID 95858731
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
[(2S)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] hexadecanoate
CID 59520981
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] pentadecanoate
CID 59520968
[(2R)-1-hydroxy-3-(hydroxymethoxy)propan-2-yl] tetradecanoate
CID 59520994
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-hydroxypropan-2-yl) dodecanoate?
The IUPAC name of (1-chloro-3-hydroxypropan-2-yl) dodecanoate (CID 71749760) is (1-chloro-3-hydroxypropan-2-yl) dodecanoate.
What is the SMILES notation for (1-chloro-3-hydroxypropan-2-yl) dodecanoate?
The canonical SMILES for (1-chloro-3-hydroxypropan-2-yl) dodecanoate is CCCCCCCCCCCC(=O)OC(CO)CCl.
What is the InChIKey of (1-chloro-3-hydroxypropan-2-yl) dodecanoate?
The InChIKey is VMJJFRKQHWIEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,17H,2-13H2,1H3.
What are the key properties of (1-chloro-3-hydroxypropan-2-yl) dodecanoate?
(1-chloro-3-hydroxypropan-2-yl) dodecanoate has a molecular weight of 292.85 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-hydroxypropan-2-yl) dodecanoate is sourced from PubChem (CID 71749760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).