(2E)-2-[(4-hydroxyphenyl)methylidene]butanal

C11H12O2 — CID 82111399

IUPAC(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
SMILESCC/C(C=O)=C\c1ccc(O)cc1
InChIInChI=1S/C11H12O2/c1-2-9(8-12)7-10-3-5-11(13)6-4-10/h3-8,13H,2H2,1H3/b9-7+
InChIKeyDXAIMFRYXQKWSQ-VQHVLOKHSA-N
MW176.21 g/mol
LogP2.38
Rot. Bonds3

About (2E)-2-[(4-hydroxyphenyl)methylidene]butanal

(2E)-2-[(4-hydroxyphenyl)methylidene]butanal (PubChem CID 82111399) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxyphenyl)methylidene]butanal.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
PubChem CID82111399
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
SMILESCC/C(C=O)=C\c1ccc(O)cc1
InChIInChI=1S/C11H12O2/c1-2-9(8-12)7-10-3-5-11(13)6-4-10/h3-8,13H,2H2,1H3/b9-7+
InChIKeyDXAIMFRYXQKWSQ-VQHVLOKHSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-propan-2-ylphenyl)methylidene]butanal
CID 79014775
2-[(4-methylsulfanylphenyl)methylidene]butanal
CID 79331111
ethanol;4-hydroxybenzaldehyde
CID 172788634
2-[(4-methoxy-3-methylphenyl)methylidene]butanal
CID 79334147
2-[(1-propylpyrrol-3-yl)methylidene]butanal
CID 79335761
chloroethane;4-hydroxybenzaldehyde
CID 174574301
2,3-bis(4-hydroxyphenyl)prop-2-enal
CID 173418235
2-[(4-hydroxyphenyl)methylidene]propanedioic acid
CID 519420
ethanamine;(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoic acid
CID 173177600
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-hydroxyphenyl)methylidene]butanal?
The IUPAC name of (2E)-2-[(4-hydroxyphenyl)methylidene]butanal (CID 82111399) is (2E)-2-[(4-hydroxyphenyl)methylidene]butanal.
What is the SMILES notation for (2E)-2-[(4-hydroxyphenyl)methylidene]butanal?
The canonical SMILES for (2E)-2-[(4-hydroxyphenyl)methylidene]butanal is CC/C(C=O)=C\c1ccc(O)cc1.
What is the InChIKey of (2E)-2-[(4-hydroxyphenyl)methylidene]butanal?
The InChIKey is DXAIMFRYXQKWSQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-9(8-12)7-10-3-5-11(13)6-4-10/h3-8,13H,2H2,1H3/b9-7+.
What are the key properties of (2E)-2-[(4-hydroxyphenyl)methylidene]butanal?
(2E)-2-[(4-hydroxyphenyl)methylidene]butanal has a molecular weight of 176.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxyphenyl)methylidene]butanal is sourced from PubChem (CID 82111399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).