1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde

C16H19ClO2 — CID 59153342

IUPAC1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CC(=O)Cc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H19ClO2/c17-14-6-4-13(5-7-14)10-15(19)11-16(12-18)8-2-1-3-9-16/h4-7,12H,1-3,8-11H2
InChIKeyLRUADMUBKMPHMU-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.99
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde

1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde (PubChem CID 59153342) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde
PubChem CID59153342
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CC(=O)Cc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H19ClO2/c17-14-6-4-13(5-7-14)10-15(19)11-16(12-18)8-2-1-3-9-16/h4-7,12H,1-3,8-11H2
InChIKeyLRUADMUBKMPHMU-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
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-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde (CID 59153342) is 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde is O=CC1(CC(=O)Cc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde?
The InChIKey is LRUADMUBKMPHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c17-14-6-4-13(5-7-14)10-15(19)11-16(12-18)8-2-1-3-9-16/h4-7,12H,1-3,8-11H2.
What are the key properties of 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde?
1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde has a molecular weight of 278.78 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-2-oxopropyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 59153342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).