(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid

C14H16O4 — CID 175973524

IUPAC(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid
SMILESCc1cccc(C(C)(/C=C/CC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-10-5-3-6-11(9-10)14(2,13(17)18)8-4-7-12(15)16/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/b8-4+
InChIKeySJUACGMWZQHQSI-XBXARRHUSA-N
MW248.28 g/mol
LogP2.37
Rot. Bonds5

About (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid

(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid (PubChem CID 175973524) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid.

Molecular Properties

Compound Name(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid
PubChem CID175973524
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid
SMILESCc1cccc(C(C)(/C=C/CC(=O)O)C(=O)O)c1
InChIInChI=1S/C14H16O4/c1-10-5-3-6-11(9-10)14(2,13(17)18)8-4-7-12(15)16/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/b8-4+
InChIKeySJUACGMWZQHQSI-XBXARRHUSA-N
XLogP2.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(3-methylphenyl)but-3-enoic acid
CID 135375632
(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid
CID 175973541
2-methyl-2-(3-methylphenyl)pent-4-enoic acid
CID 117049190
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
1-(2-fluorobut-3-en-2-yl)-3-methylbenzene
CID 138579646
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487
ethane;3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoic acid
CID 142877351
N-[2-(3-methylphenyl)propan-2-yl]propanamide
CID 118233216
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid?
The IUPAC name of (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid (CID 175973524) is (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid.
What is the SMILES notation for (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid?
The canonical SMILES for (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid is Cc1cccc(C(C)(/C=C/CC(=O)O)C(=O)O)c1.
What is the InChIKey of (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid?
The InChIKey is SJUACGMWZQHQSI-XBXARRHUSA-N. The full InChI is InChI=1S/C14H16O4/c1-10-5-3-6-11(9-10)14(2,13(17)18)8-4-7-12(15)16/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)/b8-4+.
What are the key properties of (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid?
(E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid has a molecular weight of 248.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-2-(3-methylphenyl)hex-3-enedioic acid is sourced from PubChem (CID 175973524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).