3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde

C12H14O4 — CID 169454316

IUPAC3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C=CCO)c1OC
InChIInChI=1S/C12H14O4/c1-15-11-7-9(8-14)6-10(4-3-5-13)12(11)16-2/h3-4,6-8,13H,5H2,1-2H3
InChIKeyYFPJVPCWMVYZJC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.52
Rot. Bonds5

About 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde

3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde (PubChem CID 169454316) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
PubChem CID169454316
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C=CCO)c1OC
InChIInChI=1S/C12H14O4/c1-15-11-7-9(8-14)6-10(4-3-5-13)12(11)16-2/h3-4,6-8,13H,5H2,1-2H3
InChIKeyYFPJVPCWMVYZJC-UHFFFAOYSA-N
XLogP1.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
5-[(E)-3-hydroxyprop-1-enyl]-2,3-dimethoxyphenol
CID 14830746
3-ethyl-4,5-dimethoxybenzaldehyde
CID 88965998
(E)-3-(2,3-dimethoxyphenyl)prop-2-en-1-ol
CID 67913122
3,4-dimethoxy-5-(methoxymethyl)benzaldehyde
CID 117275838
2-hydroxy-6-(3-hydroxyprop-1-enyl)-3-methoxybenzaldehyde
CID 169453822
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)prop-2-en-1-ol
CID 44610392
(E)-3-(2,5-dimethoxy-4-methylphenyl)prop-2-en-1-ol
CID 10512550
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
3-[3,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
CID 85214400
2-(5-formyl-2,3-dimethoxyphenyl)acetonitrile
CID 117293177
5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
CID 117349266

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde (CID 169454316) is 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(C=CCO)c1OC.
What is the InChIKey of 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is YFPJVPCWMVYZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11-7-9(8-14)6-10(4-3-5-13)12(11)16-2/h3-4,6-8,13H,5H2,1-2H3.
What are the key properties of 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde?
3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-enyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 169454316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).