[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate

C41H73ClO5 — CID 54417078

IUPAC[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)Cl
InChIInChI=1S/C41H73ClO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)46-36-41(3,40(42)45)37-47-39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3
InChIKeyVYEZXHUFNPFLPT-UHFFFAOYSA-N
MW681.48 g/mol
LogP12.92
Rot. Bonds35

About [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate

[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate (PubChem CID 54417078) has the molecular formula C41H73ClO5 and a molecular weight of 681.48 g/mol. Its IUPAC name is [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate.

Molecular Properties

Compound Name[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
PubChem CID54417078
Molecular FormulaC41H73ClO5
Molecular Weight681.48 g/mol
Exact Mass680.51
IUPAC Name[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)Cl
InChIInChI=1S/C41H73ClO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)46-36-41(3,40(42)45)37-47-39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3
InChIKeyVYEZXHUFNPFLPT-UHFFFAOYSA-N
XLogP12.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.48
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-non-2-enyl] decanoate
CID 88564768
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
ethyl octadec-8-enoate
CID 71350628
ethyl (Z)-icos-9-enoate
CID 72941815
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate?
The IUPAC name of [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate (CID 54417078) is [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate.
What is the SMILES notation for [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate?
The canonical SMILES for [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)Cl.
What is the InChIKey of [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate?
The InChIKey is VYEZXHUFNPFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73ClO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)46-36-41(3,40(42)45)37-47-39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-37H2,1-3H3.
What are the key properties of [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate?
[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate has a molecular weight of 681.48 g/mol, XLogP of 12.92, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate is sourced from PubChem (CID 54417078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).