2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid

C18H22O4 — CID 67894730

IUPAC2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid
SMILESC=C(C)Cc1ccc(C(CC)=C(C(=O)O)C(=O)O)c(CC)c1
InChIInChI=1S/C18H22O4/c1-5-13-10-12(9-11(3)4)7-8-15(13)14(6-2)16(17(19)20)18(21)22/h7-8,10H,3,5-6,9H2,1-2,4H3,(H,19,20)(H,21,22)
InChIKeyAKFAYVLABWFQJN-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.70
Rot. Bonds7

About 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid

2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid (PubChem CID 67894730) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid
PubChem CID67894730
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid
SMILESC=C(C)Cc1ccc(C(CC)=C(C(=O)O)C(=O)O)c(CC)c1
InChIInChI=1S/C18H22O4/c1-5-13-10-12(9-11(3)4)7-8-15(13)14(6-2)16(17(19)20)18(21)22/h7-8,10H,3,5-6,9H2,1-2,4H3,(H,19,20)(H,21,22)
InChIKeyAKFAYVLABWFQJN-UHFFFAOYSA-N
XLogP3.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis(2-methylprop-2-enyl)phenol
CID 139609254
bis(2-ethyl-4-prop-1-en-2-ylphenyl)methanone
CID 54475373
2-[4-(2-methylprop-2-enyl)phenyl]propanoic acid
CID 19784782
N-[4-(2-methylprop-2-enyl)phenyl]acetamide
CID 89105480
1-(4-ethylphenyl)-2-methylidenebutan-1-one
CID 139929668
2-(4-acetyl-3-ethylphenyl)-N-(4-hydroxyphenyl)acetamide
CID 168899774
2-(4-ethenyl-3-ethylphenyl)acetic acid
CID 143512870
(E)-N-[(E)-1-(2,4-diethylphenyl)ethylideneamino]propan-2-imine
CID 172923604
2-fluoro-4-(2-methylprop-2-enyl)phenol
CID 142516267
N-[[5-(2-methylprop-2-enyl)-2-phenylphenyl]methyl]benzamide
CID 141050503
butane;1-(4-ethylphenyl)ethanone;2-methylbutane;2-methylbut-1-ene;1-methyl-4-(2-methylprop-2-enyl)benzene
CID 143676360
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid?
The IUPAC name of 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid (CID 67894730) is 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid?
The canonical SMILES for 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid is C=C(C)Cc1ccc(C(CC)=C(C(=O)O)C(=O)O)c(CC)c1.
What is the InChIKey of 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid?
The InChIKey is AKFAYVLABWFQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-5-13-10-12(9-11(3)4)7-8-15(13)14(6-2)16(17(19)20)18(21)22/h7-8,10H,3,5-6,9H2,1-2,4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid?
2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid has a molecular weight of 302.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-ethyl-4-(2-methylprop-2-enyl)phenyl]propylidene]propanedioic acid is sourced from PubChem (CID 67894730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).