4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid

C17H22O7 — CID 87127701

IUPAC4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C)(C=C(CC)C(=O)O)C=C(CCC1CO1)C(=O)O
InChIInChI=1S/C17H22O7/c1-4-11(15(20)21)7-17(3,10(2)14(18)19)8-12(16(22)23)5-6-13-9-24-13/h7-8,13H,2,4-6,9H2,1,3H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyLWBINGQCDFYPPA-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.24
Rot. Bonds10

About 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid

4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid (PubChem CID 87127701) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid
PubChem CID87127701
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C)(C=C(CC)C(=O)O)C=C(CCC1CO1)C(=O)O
InChIInChI=1S/C17H22O7/c1-4-11(15(20)21)7-17(3,10(2)14(18)19)8-12(16(22)23)5-6-13-9-24-13/h7-8,13H,2,4-6,9H2,1,3H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyLWBINGQCDFYPPA-UHFFFAOYSA-N
XLogP2.24
TPSA124.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid with MolForge

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Related Compounds

methyl 2-[(1S,5S)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate
CID 101683229
Methyl 2-[1-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]acetate
CID 91582571
methyl 2-[(1R,5R)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate
CID 101683228
4-(1-Carboxyethenyl)-2-ethyl-6-[2-(oxiran-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)hepta-2,5-dienedioic acid
CID 87461450
(Z)-2-(3-methoxy-3-methylbutyl)but-2-enedioic acid
CID 21218055
(Z)-2-(3-hydroxybutyl)but-2-enedioic acid
CID 21666790
(Z)-2-[2-(oxiran-2-yl)ethyl]but-2-enedioic acid
CID 22903073
6-Hydroxy-3-methoxycarbonylhept-2-enoic acid
CID 53951242
2-[2-(Oxiran-2-yl)ethyl]but-2-enedioic acid
CID 54202400
2-(3-Hydroxybutyl)but-2-enedioic acid
CID 56608561
2-[2-(Oxiran-2-yl)ethyl]but-2-enoic acid
CID 57027392
2-(3-Methoxybutyl)-3-methylbut-2-enedioic acid
CID 57066548

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid?
The IUPAC name of 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid (CID 87127701) is 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid.
What is the SMILES notation for 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid?
The canonical SMILES for 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid is C=C(C(=O)O)C(C)(C=C(CC)C(=O)O)C=C(CCC1CO1)C(=O)O.
What is the InChIKey of 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid?
The InChIKey is LWBINGQCDFYPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O7/c1-4-11(15(20)21)7-17(3,10(2)14(18)19)8-12(16(22)23)5-6-13-9-24-13/h7-8,13H,2,4-6,9H2,1,3H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid?
4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid has a molecular weight of 338.36 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethenyl)-2-ethyl-4-methyl-6-[2-(oxiran-2-yl)ethyl]hepta-2,5-dienedioic acid is sourced from PubChem (CID 87127701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).