[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate

C31H59ClO4 — CID 125340973

IUPAC[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H59ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3/t29-/m1/s1
InChIKeyNWQJIFWCWIWJDB-GDLZYMKVSA-N
MW531.26 g/mol
LogP10.08
Rot. Bonds28

About [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate

[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 125340973) has the molecular formula C31H59ClO4 and a molecular weight of 531.26 g/mol. Its IUPAC name is [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID125340973
Molecular FormulaC31H59ClO4
Molecular Weight531.26 g/mol
Exact Mass530.41
IUPAC Name[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H59ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3/t29-/m1/s1
InChIKeyNWQJIFWCWIWJDB-GDLZYMKVSA-N
XLogP10.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.26
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102
(3-chloro-2-octadecanoyloxypropyl) octadecanoate;N,N-dimethylmethanamine
CID 175000301
(1-chloro-3-hexadecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 131667959
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744
(2-docosanoyloxy-3-octadecanoyloxypropyl) nonacosanoate
CID 165249616
[(2S)-1-decanoyloxy-3-dodecanoyloxypropan-2-yl] heptadecanoate
CID 131778174
[(2S)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131805416
[(2R)-2-octanoyloxy-3-tridecanoyloxypropyl] icosanoate
CID 131771263

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate (CID 125340973) is [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is NWQJIFWCWIWJDB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H59ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3/t29-/m1/s1.
What are the key properties of [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate?
[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 531.26 g/mol, XLogP of 10.08, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 125340973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).