4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid

C11H18O4 — CID 54038646

IUPAC4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
SMILESCC(C)CC(C)COC(=O)C=CC(=O)O
InChIInChI=1S/C11H18O4/c1-8(2)6-9(3)7-15-11(14)5-4-10(12)13/h4-5,8-9H,6-7H2,1-3H3,(H,12,13)
InChIKeyLKTIIDNSZXUWIZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.85
Rot. Bonds6

About 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid

4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid (PubChem CID 54038646) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
PubChem CID54038646
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid
SMILESCC(C)CC(C)COC(=O)C=CC(=O)O
InChIInChI=1S/C11H18O4/c1-8(2)6-9(3)7-15-11(14)5-4-10(12)13/h4-5,8-9H,6-7H2,1-3H3,(H,12,13)
InChIKeyLKTIIDNSZXUWIZ-UHFFFAOYSA-N
XLogP1.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
4-(2-methoxypropoxy)-4-oxobut-2-enoic acid
CID 54339045
(E)-4-(2-ethylbutoxy)-4-oxobut-2-enoic acid
CID 88825906
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
(E)-4-(2-hydroxy-3,3,4-trimethylpentoxy)-4-oxobut-2-enoic acid
CID 139651963
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-(2,3-dihydroxypropoxy)-4-oxobut-2-enoic acid
CID 54038335
bis(2-hydroxy-5-methylhexyl) (E)-but-2-enedioate
CID 88505446
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid (CID 54038646) is 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid is CC(C)CC(C)COC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid?
The InChIKey is LKTIIDNSZXUWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(2)6-9(3)7-15-11(14)5-4-10(12)13/h4-5,8-9H,6-7H2,1-3H3,(H,12,13).
What are the key properties of 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid?
4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpentoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54038646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).