(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate

C39H75ClO4 — CID 121487928

IUPAC(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate
SMILES[2H]C([2H])(Cl)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3/i35D2,36D2,37D
InChIKeyYLTQZUQMHKFAHD-RYBIQIASSA-N
MW648.51 g/mol
LogP13.20
Rot. Bonds36

About (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate

(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate (PubChem CID 121487928) has the molecular formula C39H75ClO4 and a molecular weight of 648.51 g/mol. Its IUPAC name is (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate.

Molecular Properties

Compound Name(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate
PubChem CID121487928
Molecular FormulaC39H75ClO4
Molecular Weight648.51 g/mol
Exact Mass647.57
IUPAC Name(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate
SMILES[2H]C([2H])(Cl)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3/i35D2,36D2,37D
InChIKeyYLTQZUQMHKFAHD-RYBIQIASSA-N
XLogP13.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.51
LogP ≤ 513.20
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 (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate 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

(3-chloro-1,1,2,3,3-pentadeuterio-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 131871089
[1,1,2,3,3-pentadeuterio-2,3-di(dodecanoyloxy)propyl] tetradecanoate
CID 169438292
(1,1,2,3,3-pentadeuterio-2-heptanoyloxy-3-hydroxypropyl) heptanoate
CID 169441430
(1,1,2,3,3-pentadeuterio-1-hexadecanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 169445277
[1,1,2,3,3-pentadeuterio-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12Z)-octadeca-9,12-dienoate
CID 169438727
[1,1,2,3,3-pentadeuterio-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 5283481
(1-chloro-1,1,2,3,3-pentadeuterio-3-hydroxypropan-2-yl) (Z)-octadec-9-enoate
CID 71751309
[1,1,2,3,3-pentadeuterio-2,3-di(hexadecanoyloxy)propyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 169439136
(1,1,2,2-tetradeuterio-2-dodecanoyloxyethyl) dodecanoate
CID 169440171
chloromethyl hexadecanoate
CID 13014287
[(2S)-3-chloro-2-dodecanoyloxypropyl] dodecanoate
CID 169434573
(3-chloro-2-(1,2-13C2)hexadecanoyloxy(213C)propyl) (1,2-13C2)hexadecanoate
CID 71314102

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate?
The IUPAC name of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate (CID 121487928) is (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate.
What is the SMILES notation for (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate?
The canonical SMILES for (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate is [2H]C([2H])(Cl)C([2H])(OC(=O)CCCCCCCCCCCCCCCCC)C([2H])([2H])OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate?
The InChIKey is YLTQZUQMHKFAHD-RYBIQIASSA-N. The full InChI is InChI=1S/C39H75ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3/i35D2,36D2,37D.
What are the key properties of (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate?
(3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate has a molecular weight of 648.51 g/mol, XLogP of 13.20, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,1,2,3,3-pentadeuterio-2-octadecanoyloxypropyl) octadecanoate is sourced from PubChem (CID 121487928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).