2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol

C21H38Cl2O — CID 118372871

IUPAC2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol
SMILESCC(C)(C)CC(C)(C)C1CCC(O)C(CC2CCC(Cl)CC2Cl)C1
InChIInChI=1S/C21H38Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h14-19,24H,6-13H2,1-5H3
InChIKeyQFTRNYCGZIOWKJ-UHFFFAOYSA-N
MW377.44 g/mol
LogP6.63
Rot. Bonds4

About 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol

2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol (PubChem CID 118372871) has the molecular formula C21H38Cl2O and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol
PubChem CID118372871
Molecular FormulaC21H38Cl2O
Molecular Weight377.44 g/mol
Exact Mass376.23
IUPAC Name2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol
SMILESCC(C)(C)CC(C)(C)C1CCC(O)C(CC2CCC(Cl)CC2Cl)C1
InChIInChI=1S/C21H38Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h14-19,24H,6-13H2,1-5H3
InChIKeyQFTRNYCGZIOWKJ-UHFFFAOYSA-N
XLogP6.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol?
The IUPAC name of 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol (CID 118372871) is 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol?
The canonical SMILES for 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol is CC(C)(C)CC(C)(C)C1CCC(O)C(CC2CCC(Cl)CC2Cl)C1.
What is the InChIKey of 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol?
The InChIKey is QFTRNYCGZIOWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h14-19,24H,6-13H2,1-5H3.
What are the key properties of 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol?
2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol has a molecular weight of 377.44 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorocyclohexyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 118372871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).