ethane;(E)-2-(2-methylphenyl)but-2-enal

C13H18O — CID 143157071

IUPACethane;(E)-2-(2-methylphenyl)but-2-enal
SMILESC/C=C(/C=O)c1ccccc1C.CC
InChIInChI=1S/C11H12O.C2H6/c1-3-10(8-12)11-7-5-4-6-9(11)2;1-2/h3-8H,1-2H3;1-2H3/b10-3-;
InChIKeyMTCVMYGCSHZSOA-HVHUWTQGSA-N
MW190.29 g/mol
LogP3.62
Rot. Bonds2

About ethane;(E)-2-(2-methylphenyl)but-2-enal

ethane;(E)-2-(2-methylphenyl)but-2-enal (PubChem CID 143157071) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is ethane;(E)-2-(2-methylphenyl)but-2-enal.

Molecular Properties

Compound Nameethane;(E)-2-(2-methylphenyl)but-2-enal
PubChem CID143157071
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Nameethane;(E)-2-(2-methylphenyl)but-2-enal
SMILESC/C=C(/C=O)c1ccccc1C.CC
InChIInChI=1S/C11H12O.C2H6/c1-3-10(8-12)11-7-5-4-6-9(11)2;1-2/h3-8H,1-2H3;1-2H3/b10-3-;
InChIKeyMTCVMYGCSHZSOA-HVHUWTQGSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.62
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

1-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-methylbenzene
CID 143750255
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
ethane;1-(2-methylphenyl)ethanone
CID 91374073
[(Z)-1-(2-methylphenyl)prop-1-enyl] formate
CID 142267144
2-phenylbut-2-enal;hydrate
CID 172778769
(E)-1-(2-methylphenyl)prop-1-ene-1-thiol
CID 142259115
(Z)-1-(2-methylphenyl)prop-1-en-1-amine
CID 126678655
formic acid;1,2-xylene
CID 175948526
1-hepta-1,3,5-trien-3-yl-2-methylbenzene
CID 123500463
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
CID 143135216

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-(2-methylphenyl)but-2-enal?
The IUPAC name of ethane;(E)-2-(2-methylphenyl)but-2-enal (CID 143157071) is ethane;(E)-2-(2-methylphenyl)but-2-enal.
What is the SMILES notation for ethane;(E)-2-(2-methylphenyl)but-2-enal?
The canonical SMILES for ethane;(E)-2-(2-methylphenyl)but-2-enal is C/C=C(/C=O)c1ccccc1C.CC.
What is the InChIKey of ethane;(E)-2-(2-methylphenyl)but-2-enal?
The InChIKey is MTCVMYGCSHZSOA-HVHUWTQGSA-N. The full InChI is InChI=1S/C11H12O.C2H6/c1-3-10(8-12)11-7-5-4-6-9(11)2;1-2/h3-8H,1-2H3;1-2H3/b10-3-;.
What are the key properties of ethane;(E)-2-(2-methylphenyl)but-2-enal?
ethane;(E)-2-(2-methylphenyl)but-2-enal has a molecular weight of 190.29 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-(2-methylphenyl)but-2-enal is sourced from PubChem (CID 143157071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).