(Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid

C14H16O4 — CID 141327055

IUPAC(Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid
SMILESCc1ccccc1C(C)(C)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H16O4/c1-9-6-4-5-7-10(9)14(2,3)11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/b11-8+
InChIKeyXZNRCNJAAYQDFN-DHZHZOJOSA-N
MW248.28 g/mol
LogP2.37
Rot. Bonds4

About (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid

(Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid (PubChem CID 141327055) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid
PubChem CID141327055
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid
SMILESCc1ccccc1C(C)(C)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H16O4/c1-9-6-4-5-7-10(9)14(2,3)11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/b11-8+
InChIKeyXZNRCNJAAYQDFN-DHZHZOJOSA-N
XLogP2.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid (CID 141327055) is (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid is Cc1ccccc1C(C)(C)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid?
The InChIKey is XZNRCNJAAYQDFN-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-6-4-5-7-10(9)14(2,3)11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/b11-8+.
What are the key properties of (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid?
(Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid has a molecular weight of 248.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(2-methylphenyl)propan-2-yl]but-2-enedioic acid is sourced from PubChem (CID 141327055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).