4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid

C17H22O6 — CID 57151975

IUPAC4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid
SMILESCOc1cc(CCC=CC(=O)CCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H22O6/c1-21-14-10-12(11-15(22-2)17(14)23-3)6-4-5-7-13(18)8-9-16(19)20/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,19,20)
InChIKeyLEBHLKBFGGFWJI-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.64
Rot. Bonds10

About 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid

4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid (PubChem CID 57151975) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid.

Molecular Properties

Compound Name4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid
PubChem CID57151975
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid
SMILESCOc1cc(CCC=CC(=O)CCC(=O)O)cc(OC)c1OC
InChIInChI=1S/C17H22O6/c1-21-14-10-12(11-15(22-2)17(14)23-3)6-4-5-7-13(18)8-9-16(19)20/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,19,20)
InChIKeyLEBHLKBFGGFWJI-UHFFFAOYSA-N
XLogP2.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
(2E,4E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4-dien-1-one
CID 118715511
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786

Frequently Asked Questions

What is the IUPAC name of 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid?
The IUPAC name of 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid (CID 57151975) is 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid.
What is the SMILES notation for 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid?
The canonical SMILES for 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid is COc1cc(CCC=CC(=O)CCC(=O)O)cc(OC)c1OC.
What is the InChIKey of 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid?
The InChIKey is LEBHLKBFGGFWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-21-14-10-12(11-15(22-2)17(14)23-3)6-4-5-7-13(18)8-9-16(19)20/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid?
4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-8-(3,4,5-trimethoxyphenyl)oct-5-enoic acid is sourced from PubChem (CID 57151975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).