but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde

C13H16O5 — CID 174907200

IUPACbut-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
SMILESC=CCC(=O)O.CCOc1cc(C=O)ccc1O
InChIInChI=1S/C9H10O3.C4H6O2/c1-2-12-9-5-7(6-10)3-4-8(9)11;1-2-3-4(5)6/h3-6,11H,2H2,1H3;2H,1,3H2,(H,5,6)
InChIKeyQAPSHKYFLLRQIJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.25
Rot. Bonds5

About but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde

but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde (PubChem CID 174907200) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde.

Molecular Properties

Compound Namebut-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
PubChem CID174907200
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namebut-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
SMILESC=CCC(=O)O.CCOc1cc(C=O)ccc1O
InChIInChI=1S/C9H10O3.C4H6O2/c1-2-12-9-5-7(6-10)3-4-8(9)11;1-2-3-4(5)6/h3-6,11H,2H2,1H3;2H,1,3H2,(H,5,6)
InChIKeyQAPSHKYFLLRQIJ-UHFFFAOYSA-N
XLogP2.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
3-ethoxy-4-hydroxybenzaldehyde;(4-ethoxyphenyl)methanol
CID 175369176
benzaldehyde;2-ethoxybenzene-1,4-diol
CID 159645341
4-ethoxyaniline;4-hydroxy-3-methoxybenzaldehyde;propanoic acid
CID 88605667
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
(E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoic acid
CID 10444014
4-(2,2-dichloroethenyl)-2-ethoxyphenol
CID 87569986
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 3102421
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747

Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde?
The IUPAC name of but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde (CID 174907200) is but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde.
What is the SMILES notation for but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde?
The canonical SMILES for but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde is C=CCC(=O)O.CCOc1cc(C=O)ccc1O.
What is the InChIKey of but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde?
The InChIKey is QAPSHKYFLLRQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C4H6O2/c1-2-12-9-5-7(6-10)3-4-8(9)11;1-2-3-4(5)6/h3-6,11H,2H2,1H3;2H,1,3H2,(H,5,6).
What are the key properties of but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde?
but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde has a molecular weight of 252.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde is sourced from PubChem (CID 174907200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).