5-(4-hydroxy-3-methoxyphenyl)pent-2-enal

C12H14O3 — CID 86067900

IUPAC5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
SMILESCOc1cc(CCC=CC=O)ccc1O
InChIInChI=1S/C12H14O3/c1-15-12-9-10(6-7-11(12)14)5-3-2-4-8-13/h2,4,6-9,14H,3,5H2,1H3
InChIKeyNJDMKYLEPGXOIO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.09
Rot. Bonds5

About 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal

5-(4-hydroxy-3-methoxyphenyl)pent-2-enal (PubChem CID 86067900) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
PubChem CID86067900
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
SMILESCOc1cc(CCC=CC=O)ccc1O
InChIInChI=1S/C12H14O3/c1-15-12-9-10(6-7-11(12)14)5-3-2-4-8-13/h2,4,6-9,14H,3,5H2,1H3
InChIKeyNJDMKYLEPGXOIO-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
4-[(E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-3-enyl]-2-methoxyphenol
CID 45276601
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
4-(iodomethyl)-2-methoxyphenol
CID 15255516
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
tris(2-methoxy-4-propylphenol);phosphoric acid
CID 71328492
CID 175936648
CID 175936648
(1E,4E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 121289546
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal (CID 86067900) is 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal is COc1cc(CCC=CC=O)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal?
The InChIKey is NJDMKYLEPGXOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-12-9-10(6-7-11(12)14)5-3-2-4-8-13/h2,4,6-9,14H,3,5H2,1H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal?
5-(4-hydroxy-3-methoxyphenyl)pent-2-enal has a molecular weight of 206.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)pent-2-enal is sourced from PubChem (CID 86067900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).