4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid

C23H36O8 — CID 88637073

IUPAC4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C=C(CCCOC)C(=O)O)(C=C(CCCOCC)C(=O)O)CCCC
InChIInChI=1S/C23H36O8/c1-5-7-12-23(17(3)20(24)25,15-18(21(26)27)10-8-13-30-4)16-19(22(28)29)11-9-14-31-6-2/h15-16H,3,5-14H2,1-2,4H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyLQXNWCCYJKWHKU-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.07
Rot. Bonds18

About 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid

4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid (PubChem CID 88637073) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid
PubChem CID88637073
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid
SMILESC=C(C(=O)O)C(C=C(CCCOC)C(=O)O)(C=C(CCCOCC)C(=O)O)CCCC
InChIInChI=1S/C23H36O8/c1-5-7-12-23(17(3)20(24)25,15-18(21(26)27)10-8-13-30-4)16-19(22(28)29)11-9-14-31-6-2/h15-16H,3,5-14H2,1-2,4H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyLQXNWCCYJKWHKU-UHFFFAOYSA-N
XLogP4.07
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethoxyethoxy)-2-methylidenepentanoic acid;5-(2-methoxyethoxy)-2-methylidenepentanoic acid
CID 87657263
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid
CID 88742098
2-methylidene-5-pentoxypentanoic acid
CID 87899269
carbonic acid;1-(2-ethoxyethoxy)-2-methoxyethane
CID 87519570
octyl 4-ethoxybutanoate
CID 134561601
5-(5-ethoxy-2-methylidenepentanoyl)oxy-2-methylidenepentanoic acid
CID 91518371
1-methoxynonan-4-one
CID 65091900
4-(3-methoxypropoxy)butanoic acid
CID 60918159
4-(3-butoxy-3-oxoprop-1-en-2-yl)-4-[2-(dimethylamino)ethyl]-2,6-dimethylhepta-2,5-dienedioic acid
CID 88837023
pentyl 4-[2-(2-ethoxyethoxy)ethoxy]butanoate
CID 121470119
2-methylprop-2-enoyl 4-ethoxybutanoate
CID 174272804

Frequently Asked Questions

What is the IUPAC name of 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid?
The IUPAC name of 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid (CID 88637073) is 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid.
What is the SMILES notation for 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid?
The canonical SMILES for 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid is C=C(C(=O)O)C(C=C(CCCOC)C(=O)O)(C=C(CCCOCC)C(=O)O)CCCC.
What is the InChIKey of 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid?
The InChIKey is LQXNWCCYJKWHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O8/c1-5-7-12-23(17(3)20(24)25,15-18(21(26)27)10-8-13-30-4)16-19(22(28)29)11-9-14-31-6-2/h15-16H,3,5-14H2,1-2,4H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid?
4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid has a molecular weight of 440.53 g/mol, XLogP of 4.07, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-4-(1-carboxyethenyl)-2-(3-ethoxypropyl)-6-(3-methoxypropyl)hepta-2,5-dienedioic acid is sourced from PubChem (CID 88637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).