2-(3-oxobutyl)hexa-4,5-dienoic acid

C10H14O3 — CID 101404671

IUPAC2-(3-oxobutyl)hexa-4,5-dienoic acid
SMILESC=C=CCC(CCC(C)=O)C(=O)O
InChIInChI=1S/C10H14O3/c1-3-4-5-9(10(12)13)7-6-8(2)11/h4,9H,1,5-7H2,2H3,(H,12,13)
InChIKeyGEAUUBNFDAMXEW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.79
Rot. Bonds6

About 2-(3-oxobutyl)hexa-4,5-dienoic acid

2-(3-oxobutyl)hexa-4,5-dienoic acid (PubChem CID 101404671) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(3-oxobutyl)hexa-4,5-dienoic acid.

Molecular Properties

Compound Name2-(3-oxobutyl)hexa-4,5-dienoic acid
PubChem CID101404671
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(3-oxobutyl)hexa-4,5-dienoic acid
SMILESC=C=CCC(CCC(C)=O)C(=O)O
InChIInChI=1S/C10H14O3/c1-3-4-5-9(10(12)13)7-6-8(2)11/h4,9H,1,5-7H2,2H3,(H,12,13)
InChIKeyGEAUUBNFDAMXEW-UHFFFAOYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
(2R)-2-(3-ethoxy-2-oxopropyl)-5-oxohexanoic acid
CID 58249232
2-acetamidoocta-6,7-dienoic acid
CID 10535923
(Z)-2-propylhex-4-enoic acid
CID 59965143
[(3R)-2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate
CID 13261215
(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid
CID 122408291
2-(2-methoxyethyl)-4-oxobutanoic acid
CID 141105257
(5S)-5-hydroxyhexan-2-one
CID 11491928
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-prop-2-enyloctadecanoic acid
CID 54468209
2,2,3-tris(methylamino)-6-oxoheptanoic acid
CID 87966161
(3S)-2,2-dimethyl-3-(3-oxobutyl)butanedioic acid
CID 162842252

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)hexa-4,5-dienoic acid?
The IUPAC name of 2-(3-oxobutyl)hexa-4,5-dienoic acid (CID 101404671) is 2-(3-oxobutyl)hexa-4,5-dienoic acid.
What is the SMILES notation for 2-(3-oxobutyl)hexa-4,5-dienoic acid?
The canonical SMILES for 2-(3-oxobutyl)hexa-4,5-dienoic acid is C=C=CCC(CCC(C)=O)C(=O)O.
What is the InChIKey of 2-(3-oxobutyl)hexa-4,5-dienoic acid?
The InChIKey is GEAUUBNFDAMXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-5-9(10(12)13)7-6-8(2)11/h4,9H,1,5-7H2,2H3,(H,12,13).
What are the key properties of 2-(3-oxobutyl)hexa-4,5-dienoic acid?
2-(3-oxobutyl)hexa-4,5-dienoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)hexa-4,5-dienoic acid is sourced from PubChem (CID 101404671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).