2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid

C15H24O6 — CID 173287788

IUPAC2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid
SMILESCCC=C(CC(CC)(C(=O)O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O6/c1-5-9-11(12(16)20-7-3)10-15(6-2,13(17)18)14(19)21-8-4/h9H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyUKHGISLEVBCLQS-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.32
Rot. Bonds9

About 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid

2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid (PubChem CID 173287788) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid.

Molecular Properties

Compound Name2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid
PubChem CID173287788
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid
SMILESCCC=C(CC(CC)(C(=O)O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O6/c1-5-9-11(12(16)20-7-3)10-15(6-2,13(17)18)14(19)21-8-4/h9H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyUKHGISLEVBCLQS-UHFFFAOYSA-N
XLogP2.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid?
The IUPAC name of 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid (CID 173287788) is 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid.
What is the SMILES notation for 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid?
The canonical SMILES for 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid is CCC=C(CC(CC)(C(=O)O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid?
The InChIKey is UKHGISLEVBCLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-5-9-11(12(16)20-7-3)10-15(6-2,13(17)18)14(19)21-8-4/h9H,5-8,10H2,1-4H3,(H,17,18).
What are the key properties of 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid?
2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid has a molecular weight of 300.35 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid is sourced from PubChem (CID 173287788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).