3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid

C12H18O4 — CID 54279554

IUPAC3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid
SMILESC=CCC(CC=C)(CC(=O)O)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-7-12(8-5-2,9-10(13)14)11(15)16-6-3/h4-5H,1-2,6-9H2,3H3,(H,13,14)
InChIKeyRPVHBQBGYDNCTB-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.16
Rot. Bonds8

About 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid

3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid (PubChem CID 54279554) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid
PubChem CID54279554
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid
SMILESC=CCC(CC=C)(CC(=O)O)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-7-12(8-5-2,9-10(13)14)11(15)16-6-3/h4-5H,1-2,6-9H2,3H3,(H,13,14)
InChIKeyRPVHBQBGYDNCTB-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid (CID 54279554) is 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid is C=CCC(CC=C)(CC(=O)O)C(=O)OCC.
What is the InChIKey of 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
The InChIKey is RPVHBQBGYDNCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-12(8-5-2,9-10(13)14)11(15)16-6-3/h4-5H,1-2,6-9H2,3H3,(H,13,14).
What are the key properties of 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid?
3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-prop-2-enylhex-5-enoic acid is sourced from PubChem (CID 54279554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).