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

C14H22O6 — CID 173287784

IUPAC2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid
SMILESCCC=C(CC(C)(C(=O)O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-8-10(11(15)19-6-2)9-14(4,12(16)17)13(18)20-7-3/h8H,5-7,9H2,1-4H3,(H,16,17)
InChIKeyUKENEHPEFLUHNT-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.93
Rot. Bonds8

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

2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid (PubChem CID 173287784) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid.

Molecular Properties

Compound Name2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid
PubChem CID173287784
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid
SMILESCCC=C(CC(C)(C(=O)O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-8-10(11(15)19-6-2)9-14(4,12(16)17)13(18)20-7-3/h8H,5-7,9H2,1-4H3,(H,16,17)
InChIKeyUKENEHPEFLUHNT-UHFFFAOYSA-N
XLogP1.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.93
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-methylhept-4-enoic acid?
The IUPAC name of 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid (CID 173287784) is 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid.
What is the SMILES notation for 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid?
The canonical SMILES for 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid is CCC=C(CC(C)(C(=O)O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid?
The InChIKey is UKENEHPEFLUHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-8-10(11(15)19-6-2)9-14(4,12(16)17)13(18)20-7-3/h8H,5-7,9H2,1-4H3,(H,16,17).
What are the key properties of 2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid?
2,4-bis(ethoxycarbonyl)-2-methylhept-4-enoic acid has a molecular weight of 286.32 g/mol, XLogP of 1.93, 8 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-methylhept-4-enoic acid is sourced from PubChem (CID 173287784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).