(E)-3-(4-butylthiophen-3-yl)prop-2-enal

C11H14OS — CID 10702998

IUPAC(E)-3-(4-butylthiophen-3-yl)prop-2-enal
SMILESCCCCc1cscc1/C=C/C=O
InChIInChI=1S/C11H14OS/c1-2-3-5-10-8-13-9-11(10)6-4-7-12/h4,6-9H,2-3,5H2,1H3/b6-4+
InChIKeyNGLURWAENKRHGB-GQCTYLIASA-N
MW194.30 g/mol
LogP3.30
Rot. Bonds5

About (E)-3-(4-butylthiophen-3-yl)prop-2-enal

(E)-3-(4-butylthiophen-3-yl)prop-2-enal (PubChem CID 10702998) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is (E)-3-(4-butylthiophen-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-butylthiophen-3-yl)prop-2-enal
PubChem CID10702998
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name(E)-3-(4-butylthiophen-3-yl)prop-2-enal
SMILESCCCCc1cscc1/C=C/C=O
InChIInChI=1S/C11H14OS/c1-2-3-5-10-8-13-9-11(10)6-4-7-12/h4,6-9H,2-3,5H2,1H3/b6-4+
InChIKeyNGLURWAENKRHGB-GQCTYLIASA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(4-butylthiophen-3-yl)prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
3,4-didecylthiophene
CID 21200004
4-butylthiophene-3-thiol
CID 86122597
3-butyl-4-prop-2-enylthiophene
CID 139649678
3-(2-hexylthiophen-3-yl)prop-2-enal
CID 173172239
3-(4-butylphenyl)prop-2-enal
CID 20981088
3-bromo-4-heptylthiophene
CID 130384503
3-methyl-4-octylthiophene
CID 22052993
5-(2-propylphenyl)penta-2,4-dienal
CID 175798956
3,4-dibutyl-2-[(E)-2-(3,4-dibutylthiophen-2-yl)ethenyl]thiophene
CID 100947232
3-(6-butylnaphthalen-2-yl)prop-2-enal
CID 176869806
3-[2-[(Z)-pent-1-enyl]phenyl]prop-2-enal
CID 174271476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butylthiophen-3-yl)prop-2-enal?
The IUPAC name of (E)-3-(4-butylthiophen-3-yl)prop-2-enal (CID 10702998) is (E)-3-(4-butylthiophen-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-butylthiophen-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-(4-butylthiophen-3-yl)prop-2-enal is CCCCc1cscc1/C=C/C=O.
What is the InChIKey of (E)-3-(4-butylthiophen-3-yl)prop-2-enal?
The InChIKey is NGLURWAENKRHGB-GQCTYLIASA-N. The full InChI is InChI=1S/C11H14OS/c1-2-3-5-10-8-13-9-11(10)6-4-7-12/h4,6-9H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-3-(4-butylthiophen-3-yl)prop-2-enal?
(E)-3-(4-butylthiophen-3-yl)prop-2-enal has a molecular weight of 194.30 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butylthiophen-3-yl)prop-2-enal is sourced from PubChem (CID 10702998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).