4,4-bis(ethoxycarbonyl)hept-6-enoic acid

C13H20O6 — CID 10635887

IUPAC4,4-bis(ethoxycarbonyl)hept-6-enoic acid
SMILESC=CCC(CCC(=O)O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-8-13(9-7-10(14)15,11(16)18-5-2)12(17)19-6-3/h4H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyHRSGQJVRUMEBRF-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds9

About 4,4-bis(ethoxycarbonyl)hept-6-enoic acid

4,4-bis(ethoxycarbonyl)hept-6-enoic acid (PubChem CID 10635887) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4,4-bis(ethoxycarbonyl)hept-6-enoic acid.

Molecular Properties

Compound Name4,4-bis(ethoxycarbonyl)hept-6-enoic acid
PubChem CID10635887
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name4,4-bis(ethoxycarbonyl)hept-6-enoic acid
SMILESC=CCC(CCC(=O)O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O6/c1-4-8-13(9-7-10(14)15,11(16)18-5-2)12(17)19-6-3/h4H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyHRSGQJVRUMEBRF-UHFFFAOYSA-N
XLogP1.54
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
ethyl 2-acetyl-2-(3-oxo-3-phenylpropyl)pent-4-enoate
CID 53359657
4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
CID 21079453
ethyl 2-acetyl-2-(2-bromoethyl)pent-4-enoate
CID 157378245
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-(diethylaminomethyl)-2-prop-2-enylpropanedioate chloride
CID 21204581
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethoxycarbonyl)hept-6-enoic acid?
The IUPAC name of 4,4-bis(ethoxycarbonyl)hept-6-enoic acid (CID 10635887) is 4,4-bis(ethoxycarbonyl)hept-6-enoic acid.
What is the SMILES notation for 4,4-bis(ethoxycarbonyl)hept-6-enoic acid?
The canonical SMILES for 4,4-bis(ethoxycarbonyl)hept-6-enoic acid is C=CCC(CCC(=O)O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 4,4-bis(ethoxycarbonyl)hept-6-enoic acid?
The InChIKey is HRSGQJVRUMEBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-8-13(9-7-10(14)15,11(16)18-5-2)12(17)19-6-3/h4H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 4,4-bis(ethoxycarbonyl)hept-6-enoic acid?
4,4-bis(ethoxycarbonyl)hept-6-enoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethoxycarbonyl)hept-6-enoic acid is sourced from PubChem (CID 10635887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).