(E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid

C15H18O4 — CID 67831354

IUPAC(E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid
SMILESC/C(C(=O)O)=C(/Cc1ccccc1C(C)C)C(=O)O
InChIInChI=1S/C15H18O4/c1-9(2)12-7-5-4-6-11(12)8-13(15(18)19)10(3)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)/b13-10+
InChIKeyOCKMTOFAPFYDNN-JLHYYAGUSA-N
MW262.31 g/mol
LogP2.84
Rot. Bonds5

About (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid

(E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid (PubChem CID 67831354) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid
PubChem CID67831354
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid
SMILESC/C(C(=O)O)=C(/Cc1ccccc1C(C)C)C(=O)O
InChIInChI=1S/C15H18O4/c1-9(2)12-7-5-4-6-11(12)8-13(15(18)19)10(3)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)/b13-10+
InChIKeyOCKMTOFAPFYDNN-JLHYYAGUSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.84
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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Related Compounds

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4-(2-propan-2-ylphenyl)butanoic acid
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3-methyl-2-[(2-propan-2-ylphenyl)methyl]butanoic acid
CID 58683416
1-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]benzene
CID 15068594
CID 173166794
CID 173166794
1-benzyl-2-propan-2-ylbenzene
CID 13215617
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
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(2-propan-2-ylphenyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid?
The IUPAC name of (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid (CID 67831354) is (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid is C/C(C(=O)O)=C(/Cc1ccccc1C(C)C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid?
The InChIKey is OCKMTOFAPFYDNN-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(2)12-7-5-4-6-11(12)8-13(15(18)19)10(3)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)/b13-10+.
What are the key properties of (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid?
(E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid has a molecular weight of 262.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[(2-propan-2-ylphenyl)methyl]but-2-enedioic acid is sourced from PubChem (CID 67831354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).