3-ethoxycarbonylpent-4-enoic acid

C8H12O4 — CID 174635447

IUPAC3-ethoxycarbonylpent-4-enoic acid
SMILESC=CC(CC(=O)O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-6(5-7(9)10)8(11)12-4-2/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyWQVDPSBYLBHWKT-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds5

About 3-ethoxycarbonylpent-4-enoic acid

3-ethoxycarbonylpent-4-enoic acid (PubChem CID 174635447) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-ethoxycarbonylpent-4-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonylpent-4-enoic acid
PubChem CID174635447
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-ethoxycarbonylpent-4-enoic acid
SMILESC=CC(CC(=O)O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-6(5-7(9)10)8(11)12-4-2/h3,6H,1,4-5H2,2H3,(H,9,10)
InChIKeyWQVDPSBYLBHWKT-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
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

3-carbonochloridoylpent-4-enoic acid
CID 174682781
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
3-chloro-4-ethoxy-4-oxobutanoic acid
CID 23366083
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
(3R)-3-ethenylhexanoic acid
CID 55301979
ethyl (2R,3S)-3-hydroxy-2-propylpent-4-enoate
CID 93481404
3-prop-2-enoxycarbonyloctadec-4-enoic acid
CID 139715880
2-ethenyl-6-ethoxy-6-oxohexanoic acid
CID 88820425
5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
2-ethenyl-4-methylhexanedioic acid
CID 57311448

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylpent-4-enoic acid?
The IUPAC name of 3-ethoxycarbonylpent-4-enoic acid (CID 174635447) is 3-ethoxycarbonylpent-4-enoic acid.
What is the SMILES notation for 3-ethoxycarbonylpent-4-enoic acid?
The canonical SMILES for 3-ethoxycarbonylpent-4-enoic acid is C=CC(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonylpent-4-enoic acid?
The InChIKey is WQVDPSBYLBHWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-6(5-7(9)10)8(11)12-4-2/h3,6H,1,4-5H2,2H3,(H,9,10).
What are the key properties of 3-ethoxycarbonylpent-4-enoic acid?
3-ethoxycarbonylpent-4-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylpent-4-enoic acid is sourced from PubChem (CID 174635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).