1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde

C13H14Cl2O2 — CID 118673312

IUPAC1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde
SMILESO=CC1(c2ccc(Cl)c(Cl)c2)CCC(O)CC1
InChIInChI=1S/C13H14Cl2O2/c14-11-2-1-9(7-12(11)15)13(8-16)5-3-10(17)4-6-13/h1-2,7-8,10,17H,3-6H2
InChIKeyTXPHPQKGWSZHKT-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.37
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde

1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde (PubChem CID 118673312) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde
PubChem CID118673312
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Name1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde
SMILESO=CC1(c2ccc(Cl)c(Cl)c2)CCC(O)CC1
InChIInChI=1S/C13H14Cl2O2/c14-11-2-1-9(7-12(11)15)13(8-16)5-3-10(17)4-6-13/h1-2,7-8,10,17H,3-6H2
InChIKeyTXPHPQKGWSZHKT-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde (CID 118673312) is 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde is O=CC1(c2ccc(Cl)c(Cl)c2)CCC(O)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde?
The InChIKey is TXPHPQKGWSZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c14-11-2-1-9(7-12(11)15)13(8-16)5-3-10(17)4-6-13/h1-2,7-8,10,17H,3-6H2.
What are the key properties of 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde?
1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde has a molecular weight of 273.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 118673312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).