2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid

C10H14O4 — CID 4292399

IUPAC2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
SMILESC=C(C)C=CC(CC(=O)OC)C(=O)O
InChIInChI=1S/C10H14O4/c1-7(2)4-5-8(10(12)13)6-9(11)14-3/h4-5,8H,1,6H2,2-3H3,(H,12,13)
InChIKeyRPYKCHSUNJITAY-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.38
Rot. Bonds5

About 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid

2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid (PubChem CID 4292399) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
PubChem CID4292399
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
SMILESC=C(C)C=CC(CC(=O)OC)C(=O)O
InChIInChI=1S/C10H14O4/c1-7(2)4-5-8(10(12)13)6-9(11)14-3/h4-5,8H,1,6H2,2-3H3,(H,12,13)
InChIKeyRPYKCHSUNJITAY-UHFFFAOYSA-N
XLogP1.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E)-3-methoxycarbonyl-6-methylhepta-4,6-dienoic acid;(3E)-2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid;2-methylbuta-1,3-diene
CID 137319896
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
methyl 3-methylbutanoate;2-methylprop-2-enoic acid
CID 174979743
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
CID 10656109
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
CID 10925775
methyl (E)-6-oxo-3-propan-2-ylhept-4-enoate
CID 90472497
dimethyl 3-buta-1,3-dien-2-ylpentanedioate
CID 11769793
methyl 3-formyl-4-methoxy-4-sulfanylidenebutanoate
CID 166060598

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid (CID 4292399) is 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid is C=C(C)C=CC(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid?
The InChIKey is RPYKCHSUNJITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(2)4-5-8(10(12)13)6-9(11)14-3/h4-5,8H,1,6H2,2-3H3,(H,12,13).
What are the key properties of 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid?
2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid is sourced from PubChem (CID 4292399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).