2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one

C18H28O4 — CID 14883458

IUPAC2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC(=O)/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-16(19)13-12-15-14-17(20)22-18(15)21/h12-14,18,21H,2-11H2,1H3/b13-12+
InChIKeyABGKWZZOXMITNW-OUKQBFOZSA-N
MW308.42 g/mol
LogP3.83
Rot. Bonds12

About 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one

2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one (PubChem CID 14883458) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
PubChem CID14883458
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one
SMILESCCCCCCCCCCCC(=O)/C=C/C1=CC(=O)OC1O
InChIInChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-16(19)13-12-15-14-17(20)22-18(15)21/h12-14,18,21H,2-11H2,1H3/b13-12+
InChIKeyABGKWZZOXMITNW-OUKQBFOZSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
3-hexadeca-7,10-dienyl-2-hydroxy-2H-furan-5-one
CID 54276647
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-icos-11-en-10-one
CID 101359358
henicos-9-en-11-one
CID 3023243
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-1-bromonon-1-en-3-one
CID 10987757

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one (CID 14883458) is 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one is CCCCCCCCCCCC(=O)/C=C/C1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one?
The InChIKey is ABGKWZZOXMITNW-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-16(19)13-12-15-14-17(20)22-18(15)21/h12-14,18,21H,2-11H2,1H3/b13-12+.
What are the key properties of 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one?
2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one has a molecular weight of 308.42 g/mol, XLogP of 3.83, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-3-oxotetradec-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 14883458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).