[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate

C15H25Cl3O3 — CID 70525185

IUPAC[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate
SMILESCC(Cl)C(C(C)Cl)(C(C)Cl)C(OC(=O)O)C1CCCCC1
InChIInChI=1S/C15H25Cl3O3/c1-9(16)15(10(2)17,11(3)18)13(21-14(19)20)12-7-5-4-6-8-12/h9-13H,4-8H2,1-3H3,(H,19,20)
InChIKeyPRUHRILJHPZWND-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.50
Rot. Bonds6

About [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate

[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate (PubChem CID 70525185) has the molecular formula C15H25Cl3O3 and a molecular weight of 359.72 g/mol. Its IUPAC name is [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate
PubChem CID70525185
Molecular FormulaC15H25Cl3O3
Molecular Weight359.72 g/mol
Exact Mass358.09
IUPAC Name[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate
SMILESCC(Cl)C(C(C)Cl)(C(C)Cl)C(OC(=O)O)C1CCCCC1
InChIInChI=1S/C15H25Cl3O3/c1-9(16)15(10(2)17,11(3)18)13(21-14(19)20)12-7-5-4-6-8-12/h9-13H,4-8H2,1-3H3,(H,19,20)
InChIKeyPRUHRILJHPZWND-UHFFFAOYSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate
CID 20558382
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
3-(cyclohexanecarbonyloxy)-3-cyclohexyl-2,2-difluoropropanoic acid
CID 164746616
(2R,3S)-2-cyclohexyl-3-hydroxybutanoic acid
CID 14660744
(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
CID 58901028
2-cyclohexylpropanoyl chloride
CID 3016042
1-cyclopentylethyl acetate
CID 12705472
1-cyclohexylethyl 2-amino-2-methylpropanoate
CID 175898989
1-cyclohexylethyl (2S)-2-aminopropanoate
CID 165176376
1-chloroethylcyclododecane
CID 66468842
2-acetyloxy-2-cyclohexylacetic acid
CID 14528553
propan-2-yl N-cyclooctylcarbamate
CID 116653938

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate?
The IUPAC name of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate (CID 70525185) is [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate.
What is the SMILES notation for [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate?
The canonical SMILES for [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate is CC(Cl)C(C(C)Cl)(C(C)Cl)C(OC(=O)O)C1CCCCC1.
What is the InChIKey of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate?
The InChIKey is PRUHRILJHPZWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25Cl3O3/c1-9(16)15(10(2)17,11(3)18)13(21-14(19)20)12-7-5-4-6-8-12/h9-13H,4-8H2,1-3H3,(H,19,20).
What are the key properties of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate?
[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate has a molecular weight of 359.72 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] hydrogen carbonate is sourced from PubChem (CID 70525185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).