2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid

C41H74O6 — CID 54198409

IUPAC2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C41H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)46-36-41(3,40(44)45)37-47-39(43)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,(H,44,45)
InChIKeyPNMDRPQNZQNVKO-UHFFFAOYSA-N
MW663.04 g/mol
LogP12.24
Rot. Bonds35

About 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid

2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid (PubChem CID 54198409) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
PubChem CID54198409
Molecular FormulaC41H74O6
Molecular Weight663.04 g/mol
Exact Mass662.55
IUPAC Name2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O
InChIInChI=1S/C41H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)46-36-41(3,40(44)45)37-47-39(43)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,(H,44,45)
InChIKeyPNMDRPQNZQNVKO-UHFFFAOYSA-N
XLogP12.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
[3-chloro-2-methyl-2-(octadec-9-enoyloxymethyl)-3-oxopropyl] octadec-9-enoate
CID 54417078
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid?
The IUPAC name of 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid (CID 54198409) is 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid?
The canonical SMILES for 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(COC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O.
What is the InChIKey of 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid?
The InChIKey is PNMDRPQNZQNVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(42)46-36-41(3,40(44)45)37-47-39(43)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,(H,44,45).
What are the key properties of 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid?
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid has a molecular weight of 663.04 g/mol, XLogP of 12.24, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid is sourced from PubChem (CID 54198409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).