1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate

C50H93ClO8 — CID 155653098

IUPAC1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCC(C)C(=O)OCCl
InChIInChI=1S/C50H93ClO8/c1-5-7-9-11-13-15-17-19-21-23-25-31-35-39-47(52)56-41-46(42-57-48(53)40-36-32-26-24-22-20-18-16-14-12-10-8-6-2)59-50(55)45(4)38-34-30-28-27-29-33-37-44(3)49(54)58-43-51/h44-46H,5-43H2,1-4H3
InChIKeyGRMPPOSOBKUCCV-UHFFFAOYSA-N
MW857.74 g/mol
LogP15.08
Rot. Bonds45

About 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate

1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate (PubChem CID 155653098) has the molecular formula C50H93ClO8 and a molecular weight of 857.74 g/mol. Its IUPAC name is 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate.

Molecular Properties

Compound Name1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
PubChem CID155653098
Molecular FormulaC50H93ClO8
Molecular Weight857.74 g/mol
Exact Mass856.66
IUPAC Name1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCC(C)C(=O)OCCl
InChIInChI=1S/C50H93ClO8/c1-5-7-9-11-13-15-17-19-21-23-25-31-35-39-47(52)56-41-46(42-57-48(53)40-36-32-26-24-22-20-18-16-14-12-10-8-6-2)59-50(55)45(4)38-34-30-28-27-29-33-37-44(3)49(54)58-43-51/h44-46H,5-43H2,1-4H3
InChIKeyGRMPPOSOBKUCCV-UHFFFAOYSA-N
XLogP15.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.74
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
[(2S)-1-decanoyloxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 17-methyloctadecanoate
CID 131778648
[(2R)-3-(11-methyldodecanoyloxy)-2-nonadecanoyloxypropyl] docosanoate
CID 131806543
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] 16-methylheptadecanoate
CID 131816351
[(2S)-1-icosanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131807113
[(2R)-3-(15-methylhexadecanoyloxy)-2-tridecanoyloxypropyl] nonadecanoate
CID 131813866
[(2R)-2-dodecanoyloxy-3-(20-methylhenicosanoyloxy)propyl] docosanoate
CID 131775642
[(2R)-1-nonadecanoyloxy-3-pentadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131771521
[(2R)-2-(10-methylundecanoyloxy)-3-pentadecanoyloxypropyl] 17-methyloctadecanoate
CID 131817759
[(2R)-3-decanoyloxy-2-(13-methyltetradecanoyloxy)propyl] 22-methyltricosanoate
CID 131776898
[(2S)-2-henicosanoyloxy-3-(17-methyloctadecanoyloxy)propyl] docosanoate
CID 131776401
[(2S)-3-(17-methyloctadecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate
CID 131771259

Frequently Asked Questions

What is the IUPAC name of 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?
The IUPAC name of 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate (CID 155653098) is 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate.
What is the SMILES notation for 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?
The canonical SMILES for 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCCCCCCCC(C)C(=O)OCCl.
What is the InChIKey of 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?
The InChIKey is GRMPPOSOBKUCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93ClO8/c1-5-7-9-11-13-15-17-19-21-23-25-31-35-39-47(52)56-41-46(42-57-48(53)40-36-32-26-24-22-20-18-16-14-12-10-8-6-2)59-50(55)45(4)38-34-30-28-27-29-33-37-44(3)49(54)58-43-51/h44-46H,5-43H2,1-4H3.
What are the key properties of 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate?
1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate has a molecular weight of 857.74 g/mol, XLogP of 15.08, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(chloromethyl) 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2,11-dimethyldodecanedioate is sourced from PubChem (CID 155653098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).