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

C35H62O3 — CID 5281161

IUPAC4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-
InChIKeyBUQYQSMGNYBXDM-QOCHGBHMSA-N
MW530.88 g/mol
LogP10.95
Rot. Bonds27

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

4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one (PubChem CID 5281161) has the molecular formula C35H62O3 and a molecular weight of 530.88 g/mol. Its IUPAC name is 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID5281161
Molecular FormulaC35H62O3
Molecular Weight530.88 g/mol
Exact Mass530.47
IUPAC Name4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O
InChIInChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-
InChIKeyBUQYQSMGNYBXDM-QOCHGBHMSA-N
XLogP10.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 510.95
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 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one (CID 5281161) is 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC/C=C\CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O.
What is the InChIKey of 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
The InChIKey is BUQYQSMGNYBXDM-QOCHGBHMSA-N. The full InChI is InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-.
What are the key properties of 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one?
4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one has a molecular weight of 530.88 g/mol, XLogP of 10.95, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 5281161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).