(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate

C35H67ClO4 — CID 71314102

IUPAC(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
SMILESCCCCCCCCCCCCCC[13CH2][13C](=O)OC[13CH](CCl)O[13C](=O)[13CH2]CCCCCCCCCCCCCC
InChIInChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3/i29+1,30+1,33+1,34+1,35+1
InChIKeyMQWXVGSHNINWHB-GTQNAZBSSA-N
MW592.33 g/mol
LogP11.64
Rot. Bonds32

About (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate

(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate (PubChem CID 71314102) has the molecular formula C35H67ClO4 and a molecular weight of 592.33 g/mol. Its IUPAC name is (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate.

Molecular Properties

Compound Name(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
PubChem CID71314102
Molecular FormulaC35H67ClO4
Molecular Weight592.33 g/mol
Exact Mass591.49
IUPAC Name(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
SMILESCCCCCCCCCCCCCC[13CH2][13C](=O)OC[13CH](CCl)O[13C](=O)[13CH2]CCCCCCCCCCCCCC
InChIInChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3/i29+1,30+1,33+1,34+1,35+1
InChIKeyMQWXVGSHNINWHB-GTQNAZBSSA-N
XLogP11.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.33
LogP ≤ 511.64
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

[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
[(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 (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate?
The IUPAC name of (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate (CID 71314102) is (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate.
What is the SMILES notation for (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate?
The canonical SMILES for (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate is CCCCCCCCCCCCCC[13CH2][13C](=O)OC[13CH](CCl)O[13C](=O)[13CH2]CCCCCCCCCCCCCC.
What is the InChIKey of (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate?
The InChIKey is MQWXVGSHNINWHB-GTQNAZBSSA-N. The full InChI is InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3/i29+1,30+1,33+1,34+1,35+1.
What are the key properties of (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate?
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate has a molecular weight of 592.33 g/mol, XLogP of 11.64, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate is sourced from PubChem (CID 71314102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).