(2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene

C31H48O — CID 142054722

IUPAC(2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene
SMILESCC.CCCCCC(c1ccc(C)cc1)(C1CCC1)[C@H](C=O)CC.Cc1ccc(C)cc1
InChIInChI=1S/C21H32O.C8H10.C2H6/c1-4-6-7-15-21(18(5-2)16-22,19-9-8-10-19)20-13-11-17(3)12-14-20;1-7-3-5-8(2)6-4-7;1-2/h11-14,16,18-19H,4-10,15H2,1-3H3;3-6H,1-2H3;1-2H3/t18-,21?;;/m0../s1
InChIKeyNLGZQJSKGARSNS-SANRYGKWSA-N
MW436.72 g/mol
LogP9.17
Rot. Bonds9

About (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene

(2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene (PubChem CID 142054722) has the molecular formula C31H48O and a molecular weight of 436.72 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene.

Molecular Properties

Compound Name(2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene
PubChem CID142054722
Molecular FormulaC31H48O
Molecular Weight436.72 g/mol
Exact Mass436.37
IUPAC Name(2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene
SMILESCC.CCCCCC(c1ccc(C)cc1)(C1CCC1)[C@H](C=O)CC.Cc1ccc(C)cc1
InChIInChI=1S/C21H32O.C8H10.C2H6/c1-4-6-7-15-21(18(5-2)16-22,19-9-8-10-19)20-13-11-17(3)12-14-20;1-7-3-5-8(2)6-4-7;1-2/h11-14,16,18-19H,4-10,15H2,1-3H3;3-6H,1-2H3;1-2H3/t18-,21?;;/m0../s1
InChIKeyNLGZQJSKGARSNS-SANRYGKWSA-N
XLogP9.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene 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

Lilial
CID 228987
Cyclamen aldehyde
CID 517827
2-Methyl-3-(p-tolyl)propanal
CID 95594
Bourgeonal
CID 64832
3-Phenylbutanal
CID 85979
p-Isopropylphenylacetaldehyde
CID 61359
Cuminyl acetaldehyde
CID 62654
2-(p-Tolyl)propanal
CID 60990
Dehydroabietinal
CID 11694869
Diphenylacetaldehyde
CID 13696
Ethyl 2,2-dimethylhydrocinnamal
CID 105513
3-(3-tert-Butylphenyl)-2-methylpropanal
CID 112494

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene?
The IUPAC name of (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene (CID 142054722) is (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene.
What is the SMILES notation for (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene?
The canonical SMILES for (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene is CC.CCCCCC(c1ccc(C)cc1)(C1CCC1)[C@H](C=O)CC.Cc1ccc(C)cc1.
What is the InChIKey of (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene?
The InChIKey is NLGZQJSKGARSNS-SANRYGKWSA-N. The full InChI is InChI=1S/C21H32O.C8H10.C2H6/c1-4-6-7-15-21(18(5-2)16-22,19-9-8-10-19)20-13-11-17(3)12-14-20;1-7-3-5-8(2)6-4-7;1-2/h11-14,16,18-19H,4-10,15H2,1-3H3;3-6H,1-2H3;1-2H3/t18-,21?;;/m0../s1.
What are the key properties of (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene?
(2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene has a molecular weight of 436.72 g/mol, XLogP of 9.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclobutyl-2-ethyl-3-(4-methylphenyl)octanal;ethane;1,4-xylene is sourced from PubChem (CID 142054722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).