2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal

C17H22O — CID 175270594

IUPAC2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal
SMILESCC(C)=CCC(C=C(C)C=O)c1ccccc1C
InChIInChI=1S/C17H22O/c1-13(2)9-10-16(11-14(3)12-18)17-8-6-5-7-15(17)4/h5-9,11-12,16H,10H2,1-4H3
InChIKeyMGBPCBIKGWBDOG-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.58
Rot. Bonds5

About 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal

2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal (PubChem CID 175270594) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal.

Molecular Properties

Compound Name2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal
PubChem CID175270594
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal
SMILESCC(C)=CCC(C=C(C)C=O)c1ccccc1C
InChIInChI=1S/C17H22O/c1-13(2)9-10-16(11-14(3)12-18)17-8-6-5-7-15(17)4/h5-9,11-12,16H,10H2,1-4H3
InChIKeyMGBPCBIKGWBDOG-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(1S)-1-(2-methylphenyl)ethyl]but-2-en-1-amine
CID 107900155
4,4-dimethyl-2-(2-methylphenyl)pentanal
CID 87081066
2-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
2-(2-methylphenyl)hex-5-enal
CID 154302284
3-cyclopropyl-2-(2-methylphenyl)propanoic acid
CID 79441994
(2R)-2-(2-methylphenyl)pent-4-enamide
CID 101197364
2-(2-methylphenyl)-2-sulfanylacetaldehyde
CID 173459115
acetic acid;(2-methylphenyl)methanediol
CID 71361235
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
(2E)-4-(2,3-dimethylphenyl)-2,4,7-trimethylocta-2,6-dienal
CID 164580061
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
4-(2-methylphenyl)pentanal
CID 88619188

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal?
The IUPAC name of 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal (CID 175270594) is 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal.
What is the SMILES notation for 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal?
The canonical SMILES for 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal is CC(C)=CCC(C=C(C)C=O)c1ccccc1C.
What is the InChIKey of 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal?
The InChIKey is MGBPCBIKGWBDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-13(2)9-10-16(11-14(3)12-18)17-8-6-5-7-15(17)4/h5-9,11-12,16H,10H2,1-4H3.
What are the key properties of 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal?
2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal has a molecular weight of 242.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-(2-methylphenyl)octa-2,6-dienal is sourced from PubChem (CID 175270594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).