4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid

C35H48O9 — CID 70134482

IUPAC4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
SMILESC=C(C(=O)O)C(C=Cc1ccccc1)(C=C(CC(CC)CCCC)C(=O)O)CC.C=C(CC=C(C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C25H34O4.C10H14O5/c1-5-8-12-20(6-2)17-22(24(28)29)18-25(7-3,19(4)23(26)27)16-15-21-13-10-9-11-14-21;1-7(9(12)13)3-4-8(2)10(14)15-6-5-11/h9-11,13-16,18,20H,4-8,12,17H2,1-3H3,(H,26,27)(H,28,29);3,11H,2,4-6H2,1H3,(H,12,13)
InChIKeyXVUQYLQVUBEFQF-UHFFFAOYSA-N
MW612.76 g/mol
LogP6.85
Rot. Bonds19

About 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid

4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid (PubChem CID 70134482) has the molecular formula C35H48O9 and a molecular weight of 612.76 g/mol. Its IUPAC name is 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
PubChem CID70134482
Molecular FormulaC35H48O9
Molecular Weight612.76 g/mol
Exact Mass612.33
IUPAC Name4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
SMILESC=C(C(=O)O)C(C=Cc1ccccc1)(C=C(CC(CC)CCCC)C(=O)O)CC.C=C(CC=C(C)C(=O)O)C(=O)OCCO
InChIInChI=1S/C25H34O4.C10H14O5/c1-5-8-12-20(6-2)17-22(24(28)29)18-25(7-3,19(4)23(26)27)16-15-21-13-10-9-11-14-21;1-7(9(12)13)3-4-8(2)10(14)15-6-5-11/h9-11,13-16,18,20H,4-8,12,17H2,1-3H3,(H,26,27)(H,28,29);3,11H,2,4-6H2,1H3,(H,12,13)
InChIKeyXVUQYLQVUBEFQF-UHFFFAOYSA-N
XLogP6.85
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid with MolForge

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Related Compounds

5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;styrene
CID 69444010
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
buta-1,3-diene;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid
CID 88632469
4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 69011239
2-butyl-4-(1-carboxyethenyl)-4,6-bis(2-ethylhexyl)hepta-2,5-dienedioic acid
CID 88742098
2-ethylhexyl 2-methylprop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67332717
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
butyl prop-2-enoate;ethenylphosphonic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 173183702
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid (CID 70134482) is 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid is C=C(C(=O)O)C(C=Cc1ccccc1)(C=C(CC(CC)CCCC)C(=O)O)CC.C=C(CC=C(C)C(=O)O)C(=O)OCCO.
What is the InChIKey of 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
The InChIKey is XVUQYLQVUBEFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4.C10H14O5/c1-5-8-12-20(6-2)17-22(24(28)29)18-25(7-3,19(4)23(26)27)16-15-21-13-10-9-11-14-21;1-7(9(12)13)3-4-8(2)10(14)15-6-5-11/h9-11,13-16,18,20H,4-8,12,17H2,1-3H3,(H,26,27)(H,28,29);3,11H,2,4-6H2,1H3,(H,12,13).
What are the key properties of 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid?
4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid has a molecular weight of 612.76 g/mol, XLogP of 6.85, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-ethylhexyl)-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 70134482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).