5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde

C16H21ClO3 — CID 104665549

IUPAC5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(Cl)cc(C=O)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H21ClO3/c1-10-4-11(2)6-14(5-10)20-16-12(9-18)7-13(17)8-15(16)19-3/h7-11,14H,4-6H2,1-3H3
InChIKeyRGGBYVJXDDAUTF-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.36
Rot. Bonds4

About 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde

5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde (PubChem CID 104665549) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde
PubChem CID104665549
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(Cl)cc(C=O)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H21ClO3/c1-10-4-11(2)6-14(5-10)20-16-12(9-18)7-13(17)8-15(16)19-3/h7-11,14H,4-6H2,1-3H3
InChIKeyRGGBYVJXDDAUTF-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.36
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

5-chloro-3-methoxy-2-(3-methoxycyclohexyl)oxybenzaldehyde
CID 104665311
5-chloro-3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 104665527
1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
CID 64737673
(E)-3-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117423212
5-chloro-2-cyclobutyloxy-3-methoxyphenol
CID 84692205
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 113438784
5-chloro-3-methoxy-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzaldehyde
CID 104665561
5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 113438752
(5-chloro-2-cyclopropyloxy-3-methoxyphenyl)methanesulfonyl chloride
CID 117495921
5-chloro-2-cyclohexyloxy-3-methoxybenzoic acid
CID 113438795

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde?
The IUPAC name of 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde (CID 104665549) is 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde?
The canonical SMILES for 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde is COc1cc(Cl)cc(C=O)c1OC1CC(C)CC(C)C1.
What is the InChIKey of 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde?
The InChIKey is RGGBYVJXDDAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-10-4-11(2)6-14(5-10)20-16-12(9-18)7-13(17)8-15(16)19-3/h7-11,14H,4-6H2,1-3H3.
What are the key properties of 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde?
5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde has a molecular weight of 296.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 104665549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).