2-chloro-12-cyclohexyloxydodecanal

C18H33ClO2 — CID 91807372

IUPAC2-chloro-12-cyclohexyloxydodecanal
SMILESO=CC(Cl)CCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C18H33ClO2/c19-17(16-20)12-8-5-3-1-2-4-6-11-15-21-18-13-9-7-10-14-18/h16-18H,1-15H2
InChIKeyWDPONGKBRKHQER-UHFFFAOYSA-N
MW316.91 g/mol
LogP5.65
Rot. Bonds13

About 2-chloro-12-cyclohexyloxydodecanal

2-chloro-12-cyclohexyloxydodecanal (PubChem CID 91807372) has the molecular formula C18H33ClO2 and a molecular weight of 316.91 g/mol. Its IUPAC name is 2-chloro-12-cyclohexyloxydodecanal.

Molecular Properties

Compound Name2-chloro-12-cyclohexyloxydodecanal
PubChem CID91807372
Molecular FormulaC18H33ClO2
Molecular Weight316.91 g/mol
Exact Mass316.22
IUPAC Name2-chloro-12-cyclohexyloxydodecanal
SMILESO=CC(Cl)CCCCCCCCCCOC1CCCCC1
InChIInChI=1S/C18H33ClO2/c19-17(16-20)12-8-5-3-1-2-4-6-11-15-21-18-13-9-7-10-14-18/h16-18H,1-15H2
InChIKeyWDPONGKBRKHQER-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.91
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-12-cyclohexyloxydodecanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-12-cyclohexyloxydodecanal?
The IUPAC name of 2-chloro-12-cyclohexyloxydodecanal (CID 91807372) is 2-chloro-12-cyclohexyloxydodecanal.
What is the SMILES notation for 2-chloro-12-cyclohexyloxydodecanal?
The canonical SMILES for 2-chloro-12-cyclohexyloxydodecanal is O=CC(Cl)CCCCCCCCCCOC1CCCCC1.
What is the InChIKey of 2-chloro-12-cyclohexyloxydodecanal?
The InChIKey is WDPONGKBRKHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClO2/c19-17(16-20)12-8-5-3-1-2-4-6-11-15-21-18-13-9-7-10-14-18/h16-18H,1-15H2.
What are the key properties of 2-chloro-12-cyclohexyloxydodecanal?
2-chloro-12-cyclohexyloxydodecanal has a molecular weight of 316.91 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-12-cyclohexyloxydodecanal is sourced from PubChem (CID 91807372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).