2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one

C37H66O3 — CID 10698082

IUPAC2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-
InChIKeyMKKPDARISYEUBT-FLFQWRMESA-N
MW558.93 g/mol
LogP11.73
Rot. Bonds29

About 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one

2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one (PubChem CID 10698082) has the molecular formula C37H66O3 and a molecular weight of 558.93 g/mol. Its IUPAC name is 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
PubChem CID10698082
Molecular FormulaC37H66O3
Molecular Weight558.93 g/mol
Exact Mass558.50
IUPAC Name2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
SMILESCCCCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-
InChIKeyMKKPDARISYEUBT-FLFQWRMESA-N
XLogP11.73
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
The IUPAC name of 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one (CID 10698082) is 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one.
What is the SMILES notation for 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
The canonical SMILES for 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one is CCCCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
The InChIKey is MKKPDARISYEUBT-FLFQWRMESA-N. The full InChI is InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-.
What are the key properties of 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one?
2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one has a molecular weight of 558.93 g/mol, XLogP of 11.73, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one is sourced from PubChem (CID 10698082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).