[2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate

C41H74O6 — CID 121292160

IUPAC[2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate
SMILESC=CC(=O)OCC(CC)(COC(=C)CCCCCCC(C)CCCCCCCCCC(C)=O)COC(=O)CCCCCCCCCC
InChIInChI=1S/C41H74O6/c1-7-10-11-12-13-17-20-27-32-40(44)47-35-41(9-3,34-46-39(43)8-2)33-45-38(6)31-26-22-21-24-29-36(4)28-23-18-15-14-16-19-25-30-37(5)42/h8,36H,2,6-7,9-35H2,1,3-5H3
InChIKeyBWPUDPSOHSBAEO-UHFFFAOYSA-N
MW663.04 g/mol
LogP11.79
Rot. Bonds35

About [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate

[2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate (PubChem CID 121292160) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate.

Molecular Properties

Compound Name[2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate
PubChem CID121292160
Molecular FormulaC41H74O6
Molecular Weight663.04 g/mol
Exact Mass662.55
IUPAC Name[2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate
SMILESC=CC(=O)OCC(CC)(COC(=C)CCCCCCC(C)CCCCCCCCCC(C)=O)COC(=O)CCCCCCCCCC
InChIInChI=1S/C41H74O6/c1-7-10-11-12-13-17-20-27-32-40(44)47-35-41(9-3,34-46-39(43)8-2)33-45-38(6)31-26-22-21-24-29-36(4)28-23-18-15-14-16-19-25-30-37(5)42/h8,36H,2,6-7,9-35H2,1,3-5H3
InChIKeyBWPUDPSOHSBAEO-UHFFFAOYSA-N
XLogP11.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate?
The IUPAC name of [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate (CID 121292160) is [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate.
What is the SMILES notation for [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate?
The canonical SMILES for [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate is C=CC(=O)OCC(CC)(COC(=C)CCCCCCC(C)CCCCCCCCCC(C)=O)COC(=O)CCCCCCCCCC.
What is the InChIKey of [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate?
The InChIKey is BWPUDPSOHSBAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O6/c1-7-10-11-12-13-17-20-27-32-40(44)47-35-41(9-3,34-46-39(43)8-2)33-45-38(6)31-26-22-21-24-29-36(4)28-23-18-15-14-16-19-25-30-37(5)42/h8,36H,2,6-7,9-35H2,1,3-5H3.
What are the key properties of [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate?
[2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate has a molecular weight of 663.04 g/mol, XLogP of 11.79, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-methyl-19-oxoicos-1-en-2-yl)oxymethyl]-2-(prop-2-enoyloxymethyl)butyl] undecanoate is sourced from PubChem (CID 121292160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).