3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde

C14H17ClO2 — CID 170083924

IUPAC3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde
SMILESCC1(C=O)CC(C)(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClO2/c1-13(9-16)7-14(2,8-13)10-17-12-5-3-11(15)4-6-12/h3-6,9H,7-8,10H2,1-2H3
InChIKeyZHAYWJFHCJOZIN-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.72
Rot. Bonds4

About 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde

3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde (PubChem CID 170083924) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde
PubChem CID170083924
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde
SMILESCC1(C=O)CC(C)(COc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClO2/c1-13(9-16)7-14(2,8-13)10-17-12-5-3-11(15)4-6-12/h3-6,9H,7-8,10H2,1-2H3
InChIKeyZHAYWJFHCJOZIN-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
CID 145466790
1-[2-(4-chlorophenoxy)ethyl]-2,2,6,6-tetramethylpiperidine
CID 166625594
1-[2-(4-chlorophenoxy)ethyl]-2,2,6,6-tetramethylpiperidine;hydrochloride
CID 166628381
1-iodo-4-[(1-methylcyclopentyl)methoxy]benzene
CID 130578092
1-[(4-chlorophenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82132012
2,2-bis[[4-(4-chlorophenoxy)phenoxy]methyl]oxirane
CID 13295572
2-[(4-chlorophenoxy)methyl]-2-(2-methylbut-3-en-2-yl)oxirane
CID 21279338
[1-[(4-chlorophenoxy)methyl]-3-methylcyclobutyl]methanamine
CID 120999976
1-[(4-chlorophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 82134215
3-[(4-chloro-3-fluorophenoxy)methyl]-1-ethyl-N,3-dimethylcyclobutan-1-amine
CID 142585843
2-(4-chlorophenoxy)-N-[3-[[2-(3-cyano-1-methylcyclobutyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 139517637
4-(4-chlorophenoxy)butanehydrazide
CID 61059745

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde (CID 170083924) is 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde is CC1(C=O)CC(C)(COc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde?
The InChIKey is ZHAYWJFHCJOZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-13(9-16)7-14(2,8-13)10-17-12-5-3-11(15)4-6-12/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde?
3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde has a molecular weight of 252.74 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-1,3-dimethylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 170083924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).