2-ethenyl-6-ethoxy-6-oxohexanoic acid

C10H16O4 — CID 88820425

IUPAC2-ethenyl-6-ethoxy-6-oxohexanoic acid
SMILESC=CC(CCCC(=O)OCC)C(=O)O
InChIInChI=1S/C10H16O4/c1-3-8(10(12)13)6-5-7-9(11)14-4-2/h3,8H,1,4-7H2,2H3,(H,12,13)
InChIKeyVFUHJORURSBFOW-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.61
Rot. Bonds7

About 2-ethenyl-6-ethoxy-6-oxohexanoic acid

2-ethenyl-6-ethoxy-6-oxohexanoic acid (PubChem CID 88820425) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-ethenyl-6-ethoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name2-ethenyl-6-ethoxy-6-oxohexanoic acid
PubChem CID88820425
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-ethenyl-6-ethoxy-6-oxohexanoic acid
SMILESC=CC(CCCC(=O)OCC)C(=O)O
InChIInChI=1S/C10H16O4/c1-3-8(10(12)13)6-5-7-9(11)14-4-2/h3,8H,1,4-7H2,2H3,(H,12,13)
InChIKeyVFUHJORURSBFOW-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-ethoxy-4-oxobutyl)-3-methylidenebutanedioic acid
CID 162957864
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
ethyl 5-amino-5-bromopentanoate
CID 88722728
diethyl 3-methylheptanedioate
CID 121008602
diethyl 2-methylhexanedioate
CID 568427
ethyl hept-6-enoate
CID 560341
diethyl icosanedioate
CID 5058538
6-[(4,5-dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid
CID 10308371
ethyl (5R)-5-hydroxynonanoate
CID 118890324
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-ethoxy-6-oxohexanoic acid?
The IUPAC name of 2-ethenyl-6-ethoxy-6-oxohexanoic acid (CID 88820425) is 2-ethenyl-6-ethoxy-6-oxohexanoic acid.
What is the SMILES notation for 2-ethenyl-6-ethoxy-6-oxohexanoic acid?
The canonical SMILES for 2-ethenyl-6-ethoxy-6-oxohexanoic acid is C=CC(CCCC(=O)OCC)C(=O)O.
What is the InChIKey of 2-ethenyl-6-ethoxy-6-oxohexanoic acid?
The InChIKey is VFUHJORURSBFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-8(10(12)13)6-5-7-9(11)14-4-2/h3,8H,1,4-7H2,2H3,(H,12,13).
What are the key properties of 2-ethenyl-6-ethoxy-6-oxohexanoic acid?
2-ethenyl-6-ethoxy-6-oxohexanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-ethoxy-6-oxohexanoic acid is sourced from PubChem (CID 88820425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).