ethane;2-methyl-3-(4-methylphenyl)propanal

C13H20O — CID 142479337

IUPACethane;2-methyl-3-(4-methylphenyl)propanal
SMILESCC.Cc1ccc(CC(C)C=O)cc1
InChIInChI=1S/C11H14O.C2H6/c1-9-3-5-11(6-4-9)7-10(2)8-12;1-2/h3-6,8,10H,7H2,1-2H3;1-2H3
InChIKeyPIVOQUIYWXDEIE-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.40
Rot. Bonds3

About ethane;2-methyl-3-(4-methylphenyl)propanal

ethane;2-methyl-3-(4-methylphenyl)propanal (PubChem CID 142479337) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is ethane;2-methyl-3-(4-methylphenyl)propanal.

Molecular Properties

Compound Nameethane;2-methyl-3-(4-methylphenyl)propanal
PubChem CID142479337
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Nameethane;2-methyl-3-(4-methylphenyl)propanal
SMILESCC.Cc1ccc(CC(C)C=O)cc1
InChIInChI=1S/C11H14O.C2H6/c1-9-3-5-11(6-4-9)7-10(2)8-12;1-2/h3-6,8,10H,7H2,1-2H3;1-2H3
InChIKeyPIVOQUIYWXDEIE-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
3-[4-[5-(bromomethyl)pyrimidin-2-yl]phenyl]-2-methylpropanal
CID 145005849
1,1-dimethoxyethane;2-methyl-3-[4-(2-methylpropyl)phenyl]propanal
CID 87383170
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-(4-methylphenyl)propanal?
The IUPAC name of ethane;2-methyl-3-(4-methylphenyl)propanal (CID 142479337) is ethane;2-methyl-3-(4-methylphenyl)propanal.
What is the SMILES notation for ethane;2-methyl-3-(4-methylphenyl)propanal?
The canonical SMILES for ethane;2-methyl-3-(4-methylphenyl)propanal is CC.Cc1ccc(CC(C)C=O)cc1.
What is the InChIKey of ethane;2-methyl-3-(4-methylphenyl)propanal?
The InChIKey is PIVOQUIYWXDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C2H6/c1-9-3-5-11(6-4-9)7-10(2)8-12;1-2/h3-6,8,10H,7H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methyl-3-(4-methylphenyl)propanal?
ethane;2-methyl-3-(4-methylphenyl)propanal has a molecular weight of 192.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-(4-methylphenyl)propanal is sourced from PubChem (CID 142479337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).