[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate

C27H51ClO4 — CID 169434573

IUPAC[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H51ClO4/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/t25-/m1/s1
InChIKeyXUONXLQNIHBNDL-RUZDIDTESA-N
MW475.15 g/mol
LogP8.52
Rot. Bonds24

About [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate

[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate (PubChem CID 169434573) has the molecular formula C27H51ClO4 and a molecular weight of 475.15 g/mol. Its IUPAC name is [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
PubChem CID169434573
Molecular FormulaC27H51ClO4
Molecular Weight475.15 g/mol
Exact Mass474.35
IUPAC Name[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H51ClO4/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/t25-/m1/s1
InChIKeyXUONXLQNIHBNDL-RUZDIDTESA-N
XLogP8.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.15
LogP ≤ 58.52
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'}

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Related Compounds

(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102
[(2S)-3-chloro-2-tetradecanoyloxypropyl] tetradecanoate
CID 125340973
(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-dodecanoyloxypropyl] dodecanoate?
The IUPAC name of [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate (CID 169434573) is [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate.
What is the SMILES notation for [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate?
The canonical SMILES for [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@@H](CCl)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate?
The InChIKey is XUONXLQNIHBNDL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H51ClO4/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3/t25-/m1/s1.
What are the key properties of [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate?
[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate has a molecular weight of 475.15 g/mol, XLogP of 8.52, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate is sourced from PubChem (CID 169434573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).