methyl 4-oxoocta-5,7-dienoate

C9H12O3 — CID 57042695

IUPACmethyl 4-oxoocta-5,7-dienoate
SMILESC=CC=CC(=O)CCC(=O)OC
InChIInChI=1S/C9H12O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3-5H,1,6-7H2,2H3
InChIKeyOZAKWOFTNCUMDY-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.25
Rot. Bonds5

About methyl 4-oxoocta-5,7-dienoate

methyl 4-oxoocta-5,7-dienoate (PubChem CID 57042695) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 4-oxoocta-5,7-dienoate.

Molecular Properties

Compound Namemethyl 4-oxoocta-5,7-dienoate
PubChem CID57042695
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 4-oxoocta-5,7-dienoate
SMILESC=CC=CC(=O)CCC(=O)OC
InChIInChI=1S/C9H12O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3-5H,1,6-7H2,2H3
InChIKeyOZAKWOFTNCUMDY-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl hepta-4,6-dienoate
CID 53405107
methyl (4Z)-3-methylidenehepta-4,6-dienoate
CID 143290496
(3E)-1-methoxyhexa-3,5-dien-2-one
CID 131241079
methyl 10,15-dioxooctadeca-11,13-dienoate
CID 71343776
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803065
potassium;hydride;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803239
methyl 13-(3-methoxyphenyl)-4,11-dioxotrideca-5,7,9-trienoate
CID 173413536
methyl (5E)-undeca-5,10-dienoate
CID 102118350
methyl 4-methylocta-4,7-dienoate
CID 54283285
methyl 4-methylnona-4,8-dienoate
CID 71333092
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxoocta-5,7-dienoate?
The IUPAC name of methyl 4-oxoocta-5,7-dienoate (CID 57042695) is methyl 4-oxoocta-5,7-dienoate.
What is the SMILES notation for methyl 4-oxoocta-5,7-dienoate?
The canonical SMILES for methyl 4-oxoocta-5,7-dienoate is C=CC=CC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxoocta-5,7-dienoate?
The InChIKey is OZAKWOFTNCUMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3-5H,1,6-7H2,2H3.
What are the key properties of methyl 4-oxoocta-5,7-dienoate?
methyl 4-oxoocta-5,7-dienoate has a molecular weight of 168.19 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxoocta-5,7-dienoate is sourced from PubChem (CID 57042695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).