bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate

C19H32Cl2O3 — CID 162752471

IUPACbis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate
SMILESCC(C)(Cl)C1CCC(OC(=O)OC2CCC(C(C)(C)Cl)CC2)CC1
InChIInChI=1S/C19H32Cl2O3/c1-18(2,20)13-5-9-15(10-6-13)23-17(22)24-16-11-7-14(8-12-16)19(3,4)21/h13-16H,5-12H2,1-4H3
InChIKeyQJZBVGQMSGIIKA-UHFFFAOYSA-N
MW379.37 g/mol
LogP6.29
Rot. Bonds4

About bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate

bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate (PubChem CID 162752471) has the molecular formula C19H32Cl2O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate.

Molecular Properties

Compound Namebis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate
PubChem CID162752471
Molecular FormulaC19H32Cl2O3
Molecular Weight379.37 g/mol
Exact Mass378.17
IUPAC Namebis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate
SMILESCC(C)(Cl)C1CCC(OC(=O)OC2CCC(C(C)(C)Cl)CC2)CC1
InChIInChI=1S/C19H32Cl2O3/c1-18(2,20)13-5-9-15(10-6-13)23-17(22)24-16-11-7-14(8-12-16)19(3,4)21/h13-16H,5-12H2,1-4H3
InChIKeyQJZBVGQMSGIIKA-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate?
The IUPAC name of bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate (CID 162752471) is bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate.
What is the SMILES notation for bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate?
The canonical SMILES for bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate is CC(C)(Cl)C1CCC(OC(=O)OC2CCC(C(C)(C)Cl)CC2)CC1.
What is the InChIKey of bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate?
The InChIKey is QJZBVGQMSGIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32Cl2O3/c1-18(2,20)13-5-9-15(10-6-13)23-17(22)24-16-11-7-14(8-12-16)19(3,4)21/h13-16H,5-12H2,1-4H3.
What are the key properties of bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate?
bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate has a molecular weight of 379.37 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-chloropropan-2-yl)cyclohexyl] carbonate is sourced from PubChem (CID 162752471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).