2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid

C11H16O4 — CID 174410036

IUPAC2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
SMILESCCCOC(=O)C(C)=CC=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-4-7-15-11(14)9(3)6-5-8(2)10(12)13/h5-6H,4,7H2,1-3H3,(H,12,13)
InChIKeySAPRPKUFKRZIEQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.92
Rot. Bonds5

About 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid

2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid (PubChem CID 174410036) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid.

Molecular Properties

Compound Name2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
PubChem CID174410036
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
SMILESCCCOC(=O)C(C)=CC=C(C)C(=O)O
InChIInChI=1S/C11H16O4/c1-4-7-15-11(14)9(3)6-5-8(2)10(12)13/h5-6H,4,7H2,1-3H3,(H,12,13)
InChIKeySAPRPKUFKRZIEQ-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
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

(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate
CID 174502938
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
CID 90920700
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
propyl (E)-2-methylhept-2-enoate
CID 13122849
1-O-dodecyl 6-O-methyl (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139804937
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
CID 142728117
propyl 2-methyltridec-2-enoate
CID 174821186
4-(3-hydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174326174

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid?
The IUPAC name of 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid (CID 174410036) is 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid.
What is the SMILES notation for 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid?
The canonical SMILES for 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid is CCCOC(=O)C(C)=CC=C(C)C(=O)O.
What is the InChIKey of 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid?
The InChIKey is SAPRPKUFKRZIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-7-15-11(14)9(3)6-5-8(2)10(12)13/h5-6H,4,7H2,1-3H3,(H,12,13).
What are the key properties of 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid?
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid is sourced from PubChem (CID 174410036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).