3-ethoxycarbonylhept-2-enoic acid

C10H16O4 — CID 54184434

IUPAC3-ethoxycarbonylhept-2-enoic acid
SMILESCCCCC(=CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-5-6-8(7-9(11)12)10(13)14-4-2/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyPECKSPMIXMKGPL-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.75
Rot. Bonds6

About 3-ethoxycarbonylhept-2-enoic acid

3-ethoxycarbonylhept-2-enoic acid (PubChem CID 54184434) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-ethoxycarbonylhept-2-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonylhept-2-enoic acid
PubChem CID54184434
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name3-ethoxycarbonylhept-2-enoic acid
SMILESCCCCC(=CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-3-5-6-8(7-9(11)12)10(13)14-4-2/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyPECKSPMIXMKGPL-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylhept-2-enoic acid?
The IUPAC name of 3-ethoxycarbonylhept-2-enoic acid (CID 54184434) is 3-ethoxycarbonylhept-2-enoic acid.
What is the SMILES notation for 3-ethoxycarbonylhept-2-enoic acid?
The canonical SMILES for 3-ethoxycarbonylhept-2-enoic acid is CCCCC(=CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonylhept-2-enoic acid?
The InChIKey is PECKSPMIXMKGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-5-6-8(7-9(11)12)10(13)14-4-2/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-ethoxycarbonylhept-2-enoic acid?
3-ethoxycarbonylhept-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylhept-2-enoic acid is sourced from PubChem (CID 54184434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).