4-(3-propoxyphenyl)but-3-enal

C13H16O2 — CID 170482159

IUPAC4-(3-propoxyphenyl)but-3-enal
SMILESCCCOc1cccc(C=CCC=O)c1
InChIInChI=1S/C13H16O2/c1-2-10-15-13-8-5-7-12(11-13)6-3-4-9-14/h3,5-9,11H,2,4,10H2,1H3
InChIKeyWTQKRWOGBSTDGG-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.08
Rot. Bonds6

About 4-(3-propoxyphenyl)but-3-enal

4-(3-propoxyphenyl)but-3-enal (PubChem CID 170482159) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(3-propoxyphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3-propoxyphenyl)but-3-enal
PubChem CID170482159
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name4-(3-propoxyphenyl)but-3-enal
SMILESCCCOc1cccc(C=CCC=O)c1
InChIInChI=1S/C13H16O2/c1-2-10-15-13-8-5-7-12(11-13)6-3-4-9-14/h3,5-9,11H,2,4,10H2,1H3
InChIKeyWTQKRWOGBSTDGG-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-propoxyphenoxy)acetaldehyde
CID 158555885
(E)-4-(3-propoxyphenyl)but-3-en-2-ol
CID 103971300
3-butoxybenzaldehyde;ethane
CID 91380350
propan-2-yl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331837
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
CID 21160899
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
(E)-3-(3-ethoxyphenyl)prop-2-en-1-ol
CID 11073969
N-methyl-N-[(E)-(3-propoxyphenyl)methylideneamino]methanamine
CID 110340427
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500

Frequently Asked Questions

What is the IUPAC name of 4-(3-propoxyphenyl)but-3-enal?
The IUPAC name of 4-(3-propoxyphenyl)but-3-enal (CID 170482159) is 4-(3-propoxyphenyl)but-3-enal.
What is the SMILES notation for 4-(3-propoxyphenyl)but-3-enal?
The canonical SMILES for 4-(3-propoxyphenyl)but-3-enal is CCCOc1cccc(C=CCC=O)c1.
What is the InChIKey of 4-(3-propoxyphenyl)but-3-enal?
The InChIKey is WTQKRWOGBSTDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-10-15-13-8-5-7-12(11-13)6-3-4-9-14/h3,5-9,11H,2,4,10H2,1H3.
What are the key properties of 4-(3-propoxyphenyl)but-3-enal?
4-(3-propoxyphenyl)but-3-enal has a molecular weight of 204.27 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propoxyphenyl)but-3-enal is sourced from PubChem (CID 170482159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).