(E)-1-(4-methylphenyl)but-2-ene-1,4-diol

C11H14O2 — CID 70488994

IUPAC(E)-1-(4-methylphenyl)but-2-ene-1,4-diol
SMILESCc1ccc(C(O)/C=C/CO)cc1
InChIInChI=1S/C11H14O2/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h2-7,11-13H,8H2,1H3/b3-2+
InChIKeyCVIULMYQCWUDOQ-NSCUHMNNSA-N
MW178.23 g/mol
LogP1.58
Rot. Bonds3

About (E)-1-(4-methylphenyl)but-2-ene-1,4-diol

(E)-1-(4-methylphenyl)but-2-ene-1,4-diol (PubChem CID 70488994) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)but-2-ene-1,4-diol
PubChem CID70488994
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(E)-1-(4-methylphenyl)but-2-ene-1,4-diol
SMILESCc1ccc(C(O)/C=C/CO)cc1
InChIInChI=1S/C11H14O2/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h2-7,11-13H,8H2,1H3/b3-2+
InChIKeyCVIULMYQCWUDOQ-NSCUHMNNSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.58
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

(E)-1-(4-methylphenyl)but-2-en-1-ol
CID 10866652
[(E)-4-hydroxy-4-(4-methylphenyl)but-2-enyl] propanoate
CID 45142114
(2S)-2-hydroxy-2-(4-methylphenyl)acetaldehyde
CID 130026128
1-(4-methylphenyl)prop-2-en-1-ol
CID 10931590
(E,1S)-4,4-dimethyl-1-(4-methylphenyl)pent-2-en-1-ol;ethane;zinc
CID 11289501
(Z)-4-phenylpent-2-en-1-ol
CID 10725679
4-(4-methylphenyl)sulfanylbut-2-en-1-ol
CID 131876387
4-methyl-1-(4-methylphenyl)penta-2,3-dien-1-ol
CID 130125593
ethyl (2Z,4E)-3-ethoxy-6-hydroxy-6-(4-methylphenyl)hexa-2,4-dienoate
CID 15325386
amino-(4-methylphenyl)methanol
CID 70304176
(4-methylphenyl)-[4-(4-methylphenyl)phenyl]methanol
CID 143325793
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)but-2-ene-1,4-diol?
The IUPAC name of (E)-1-(4-methylphenyl)but-2-ene-1,4-diol (CID 70488994) is (E)-1-(4-methylphenyl)but-2-ene-1,4-diol.
What is the SMILES notation for (E)-1-(4-methylphenyl)but-2-ene-1,4-diol?
The canonical SMILES for (E)-1-(4-methylphenyl)but-2-ene-1,4-diol is Cc1ccc(C(O)/C=C/CO)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)but-2-ene-1,4-diol?
The InChIKey is CVIULMYQCWUDOQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14O2/c1-9-4-6-10(7-5-9)11(13)3-2-8-12/h2-7,11-13H,8H2,1H3/b3-2+.
What are the key properties of (E)-1-(4-methylphenyl)but-2-ene-1,4-diol?
(E)-1-(4-methylphenyl)but-2-ene-1,4-diol has a molecular weight of 178.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)but-2-ene-1,4-diol is sourced from PubChem (CID 70488994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).