1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde

C14H16Cl2O2 — CID 134167029

IUPAC1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde
SMILESCC1(O)CCC(C=O)(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2O2/c1-13(18)4-6-14(9-17,7-5-13)10-2-3-11(15)12(16)8-10/h2-3,8-9,18H,4-7H2,1H3
InChIKeyPAQBIARMLGOJHE-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.76
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde

1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde (PubChem CID 134167029) has the molecular formula C14H16Cl2O2 and a molecular weight of 287.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde
PubChem CID134167029
Molecular FormulaC14H16Cl2O2
Molecular Weight287.19 g/mol
Exact Mass286.05
IUPAC Name1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde
SMILESCC1(O)CCC(C=O)(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H16Cl2O2/c1-13(18)4-6-14(9-17,7-5-13)10-2-3-11(15)12(16)8-10/h2-3,8-9,18H,4-7H2,1H3
InChIKeyPAQBIARMLGOJHE-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-4-hydroxycyclohexane-1-carbaldehyde
CID 118673312
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
1-(3,4-dimethylphenyl)cyclopropane-1-carbaldehyde
CID 83683025
1-(3-chloro-4-methoxyphenyl)cyclopentane-1-carbaldehyde
CID 82129814
1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 65085693
1-(7-chloronaphthalen-2-yl)cyclopropane-1-carbaldehyde
CID 105488768
1-(3,4-dichlorophenyl)-2-methylcyclobutan-1-ol
CID 130555024
tert-butyl 3-(3,4-dichlorophenyl)-3-formylpiperidine-1-carboxylate
CID 87531508
3-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dichlorophenyl)cyclobutane-1-carbaldehyde
CID 90266303
trans-(1S,3R)-3-(3,4-dichlorophenyl)-1-methyl-3-(methylaminomethyl)cyclohexan-1-ol
CID 122473356
ethane;1-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 143873127
1,2-dichloro-4-(1-methylcyclopropyl)benzene;ethane;propane
CID 143403247

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde (CID 134167029) is 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde is CC1(O)CCC(C=O)(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde?
The InChIKey is PAQBIARMLGOJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O2/c1-13(18)4-6-14(9-17,7-5-13)10-2-3-11(15)12(16)8-10/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde?
1-(3,4-dichlorophenyl)-4-hydroxy-4-methylcyclohexane-1-carbaldehyde has a molecular weight of 287.19 g/mol, XLogP of 3.76, 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-hydroxy-4-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 134167029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).