(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid

C18H18O2 — CID 82544151

IUPAC(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O2/c1-13-3-7-16(8-4-13)17-9-5-15(6-10-17)11-14(2)12-18(19)20/h3-10,12H,11H2,1-2H3,(H,19,20)/b14-12+
InChIKeySVSJAIRGVRXVLI-WYMLVPIESA-N
MW266.34 g/mol
LogP4.24
Rot. Bonds4

About (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid

(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid (PubChem CID 82544151) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid
PubChem CID82544151
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O2/c1-13-3-7-16(8-4-13)17-9-5-15(6-10-17)11-14(2)12-18(19)20/h3-10,12H,11H2,1-2H3,(H,19,20)/b14-12+
InChIKeySVSJAIRGVRXVLI-WYMLVPIESA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid
CID 82543948
3-methyl-4-phenylbut-2-enoic acid
CID 22414
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
(E)-4-[4-(3-fluorophenyl)phenyl]-3-methylbut-2-enoic acid
CID 82544060
(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
CID 82544146
4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid
CID 110447067
1-(4-methylphenyl)propan-2-one;toluene
CID 23164694
lithium;carbanide;2-(4-methylphenyl)acetic acid
CID 161212911
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
prop-2-enoic acid;1,4-xylene
CID 67822281
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
ethyl (Z)-3-methyl-4-phenylbut-2-enoate
CID 14661101

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid (CID 82544151) is (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid is C/C(=C\C(=O)O)Cc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid?
The InChIKey is SVSJAIRGVRXVLI-WYMLVPIESA-N. The full InChI is InChI=1S/C18H18O2/c1-13-3-7-16(8-4-13)17-9-5-15(6-10-17)11-14(2)12-18(19)20/h3-10,12H,11H2,1-2H3,(H,19,20)/b14-12+.
What are the key properties of (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid?
(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid has a molecular weight of 266.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 82544151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).