(E)-3-methyl-4-phenylbut-3-enoic acid

C11H12O2 — CID 6377641

IUPAC(E)-3-methyl-4-phenylbut-3-enoic acid
SMILESC/C(=C\c1ccccc1)CC(=O)O
InChIInChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7+
InChIKeyNGJLFMBOFBKYHK-VQHVLOKHSA-N
MW176.21 g/mol
LogP2.56
Rot. Bonds3

About (E)-3-methyl-4-phenylbut-3-enoic acid

(E)-3-methyl-4-phenylbut-3-enoic acid (PubChem CID 6377641) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (E)-3-methyl-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-phenylbut-3-enoic acid
PubChem CID6377641
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(E)-3-methyl-4-phenylbut-3-enoic acid
SMILESC/C(=C\c1ccccc1)CC(=O)O
InChIInChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7+
InChIKeyNGJLFMBOFBKYHK-VQHVLOKHSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-3-methyl-4-phenylbut-3-enoic acid (CID 6377641) is (E)-3-methyl-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-3-methyl-4-phenylbut-3-enoic acid is C/C(=C\c1ccccc1)CC(=O)O.
What is the InChIKey of (E)-3-methyl-4-phenylbut-3-enoic acid?
The InChIKey is NGJLFMBOFBKYHK-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,12,13)/b9-7+.
What are the key properties of (E)-3-methyl-4-phenylbut-3-enoic acid?
(E)-3-methyl-4-phenylbut-3-enoic acid has a molecular weight of 176.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-phenylbut-3-enoic acid is sourced from PubChem (CID 6377641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).