4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal

C20H30O3 — CID 57157289

IUPAC4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal
SMILESCOc1cc(C(CCC=O)C2CCCCCC2)c(OC)cc1C
InChIInChI=1S/C20H30O3/c1-15-13-20(23-3)18(14-19(15)22-2)17(11-8-12-21)16-9-6-4-5-7-10-16/h12-14,16-17H,4-11H2,1-3H3
InChIKeyIFHVLSZWAUCLTR-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.05
Rot. Bonds7

About 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal

4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal (PubChem CID 57157289) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal.

Molecular Properties

Compound Name4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal
PubChem CID57157289
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal
SMILESCOc1cc(C(CCC=O)C2CCCCCC2)c(OC)cc1C
InChIInChI=1S/C20H30O3/c1-15-13-20(23-3)18(14-19(15)22-2)17(11-8-12-21)16-9-6-4-5-7-10-16/h12-14,16-17H,4-11H2,1-3H3
InChIKeyIFHVLSZWAUCLTR-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(2,5-dimethoxy-4-methylphenyl)pentanal
CID 54589628
1-(2-bromo-1-cyclopropylethyl)-2-methoxy-4,5-dimethylbenzene
CID 82094018
[cyclooctyl-(4-methoxy-2,5-dimethylphenyl)methyl]hydrazine
CID 105255236
N'-cyclopropyl-1-(2,5-dimethoxy-4-methylphenyl)ethane-1,2-diamine
CID 116935201
2-cyclopentyl-2-(2-methoxy-4,5-dimethylphenyl)acetic acid
CID 82485629
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-ol
CID 115831293
2-(2-methoxy-4,5-dimethylphenyl)-2-(3-methylcyclohexyl)ethanamine
CID 83974856
2-(5-chloro-4-methoxy-2-methylphenyl)-2-cyclopentylethanamine
CID 82304977
cycloheptyl-(2,4,5-trimethoxyphenyl)methanol
CID 82932669
2-cyclohexyl-2-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 79018516
(5-bromo-2-methoxy-4-methylphenyl)-cyclooctylmethanamine
CID 65440297
4-(2-cyclohexylpropoxy)-3-methylbenzaldehyde
CID 87224645

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal?
The IUPAC name of 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal (CID 57157289) is 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal.
What is the SMILES notation for 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal?
The canonical SMILES for 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal is COc1cc(C(CCC=O)C2CCCCCC2)c(OC)cc1C.
What is the InChIKey of 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal?
The InChIKey is IFHVLSZWAUCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-15-13-20(23-3)18(14-19(15)22-2)17(11-8-12-21)16-9-6-4-5-7-10-16/h12-14,16-17H,4-11H2,1-3H3.
What are the key properties of 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal?
4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal has a molecular weight of 318.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyl-4-(2,5-dimethoxy-4-methylphenyl)butanal is sourced from PubChem (CID 57157289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).