benzene;4-ethoxy-4-oxobutanoic acid

C12H16O4 — CID 67333370

IUPACbenzene;4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CCC(=O)O.c1ccccc1
InChIInChI=1S/C6H10O4.C6H6/c1-2-10-6(9)4-3-5(7)8;1-2-4-6-5-3-1/h2-4H2,1H3,(H,7,8);1-6H
InChIKeyGZRUZMUMUSVHQO-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.10
Rot. Bonds4

About benzene;4-ethoxy-4-oxobutanoic acid

benzene;4-ethoxy-4-oxobutanoic acid (PubChem CID 67333370) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is benzene;4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Namebenzene;4-ethoxy-4-oxobutanoic acid
PubChem CID67333370
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namebenzene;4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)CCC(=O)O.c1ccccc1
InChIInChI=1S/C6H10O4.C6H6/c1-2-10-6(9)4-3-5(7)8;1-2-4-6-5-3-1/h2-4H2,1H3,(H,7,8);1-6H
InChIKeyGZRUZMUMUSVHQO-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 54060780
acetic acid;ethyl 4-oxopentanoate
CID 173361245
4-O-ethyl 1-O-methyl butanedioate
CID 522068
4-amino-7-ethoxy-7-oxoheptanoic acid
CID 87355046
ethyl octanoate;octanoic acid
CID 18625122
5-(3-ethoxy-3-oxopropoxy)-5-oxopentanoic acid
CID 150155538
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of benzene;4-ethoxy-4-oxobutanoic acid?
The IUPAC name of benzene;4-ethoxy-4-oxobutanoic acid (CID 67333370) is benzene;4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for benzene;4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for benzene;4-ethoxy-4-oxobutanoic acid is CCOC(=O)CCC(=O)O.c1ccccc1.
What is the InChIKey of benzene;4-ethoxy-4-oxobutanoic acid?
The InChIKey is GZRUZMUMUSVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H6/c1-2-10-6(9)4-3-5(7)8;1-2-4-6-5-3-1/h2-4H2,1H3,(H,7,8);1-6H.
What are the key properties of benzene;4-ethoxy-4-oxobutanoic acid?
benzene;4-ethoxy-4-oxobutanoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 67333370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).