3-(4-butylphenyl)prop-2-enal

C13H16O — CID 20981088

IUPAC3-(4-butylphenyl)prop-2-enal
SMILESCCCCc1ccc(C=CC=O)cc1
InChIInChI=1S/C13H16O/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h4,6-11H,2-3,5H2,1H3
InChIKeyCLOCSFDRCDDGJD-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.24
Rot. Bonds5

About 3-(4-butylphenyl)prop-2-enal

3-(4-butylphenyl)prop-2-enal (PubChem CID 20981088) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-(4-butylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-butylphenyl)prop-2-enal
PubChem CID20981088
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name3-(4-butylphenyl)prop-2-enal
SMILESCCCCc1ccc(C=CC=O)cc1
InChIInChI=1S/C13H16O/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h4,6-11H,2-3,5H2,1H3
InChIKeyCLOCSFDRCDDGJD-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

methanol;(E)-3-(4-propylphenyl)prop-2-enal
CID 143472715
3-(6-butylnaphthalen-2-yl)prop-2-enal
CID 176869806
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-butyl-4-(2-nitroethenyl)benzene
CID 66707720
ethane;4-pentylbenzaldehyde
CID 143882863
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
3-[4-(aminomethyl)phenyl]prop-2-enal
CID 151004676

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)prop-2-enal?
The IUPAC name of 3-(4-butylphenyl)prop-2-enal (CID 20981088) is 3-(4-butylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-butylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-butylphenyl)prop-2-enal is CCCCc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-(4-butylphenyl)prop-2-enal?
The InChIKey is CLOCSFDRCDDGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-2-3-5-12-7-9-13(10-8-12)6-4-11-14/h4,6-11H,2-3,5H2,1H3.
What are the key properties of 3-(4-butylphenyl)prop-2-enal?
3-(4-butylphenyl)prop-2-enal has a molecular weight of 188.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)prop-2-enal is sourced from PubChem (CID 20981088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).