4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde

C16H22O3 — CID 54849624

IUPAC4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(OCC)c1OCCCC
InChIInChI=1S/C16H22O3/c1-4-7-9-19-16-14(8-5-2)10-13(12-17)11-15(16)18-6-3/h5,10-12H,2,4,6-9H2,1,3H3
InChIKeyCVPUNJNRNQBUCS-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.81
Rot. Bonds9

About 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde

4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde (PubChem CID 54849624) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
PubChem CID54849624
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(C=O)cc(OCC)c1OCCCC
InChIInChI=1S/C16H22O3/c1-4-7-9-19-16-14(8-5-2)10-13(12-17)11-15(16)18-6-3/h5,10-12H,2,4,6-9H2,1,3H3
InChIKeyCVPUNJNRNQBUCS-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
CID 54849966
4-[(2,6-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylbenzaldehyde
CID 4767250
3,4,5-trihexoxybenzaldehyde
CID 15316903
4-[(2-ethoxy-4-formyl-6-prop-2-enylphenoxy)methyl]benzoic acid
CID 21211275
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
(E)-3-(3,4-diethoxy-5-prop-2-enylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 67778744
(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidenehydrazine
CID 168530223
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde?
The IUPAC name of 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde (CID 54849624) is 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde.
What is the SMILES notation for 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde?
The canonical SMILES for 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde is C=CCc1cc(C=O)cc(OCC)c1OCCCC.
What is the InChIKey of 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde?
The InChIKey is CVPUNJNRNQBUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-7-9-19-16-14(8-5-2)10-13(12-17)11-15(16)18-6-3/h5,10-12H,2,4,6-9H2,1,3H3.
What are the key properties of 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde?
4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde has a molecular weight of 262.35 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-ethoxy-5-prop-2-enylbenzaldehyde is sourced from PubChem (CID 54849624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).