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

C16H27Cl3O3 — CID 20558382

IUPAC[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate
SMILESCOC(=O)OC(C1CCCCC1)C(C(C)Cl)(C(C)Cl)C(C)Cl
InChIInChI=1S/C16H27Cl3O3/c1-10(17)16(11(2)18,12(3)19)14(22-15(20)21-4)13-8-6-5-7-9-13/h10-14H,5-9H2,1-4H3
InChIKeyUAFVLFYVXBRCMT-UHFFFAOYSA-N
MW373.75 g/mol
LogP5.59
Rot. Bonds6

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

[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate (PubChem CID 20558382) has the molecular formula C16H27Cl3O3 and a molecular weight of 373.75 g/mol. Its IUPAC name is [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate.

Molecular Properties

Compound Name[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate
PubChem CID20558382
Molecular FormulaC16H27Cl3O3
Molecular Weight373.75 g/mol
Exact Mass372.10
IUPAC Name[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate
SMILESCOC(=O)OC(C1CCCCC1)C(C(C)Cl)(C(C)Cl)C(C)Cl
InChIInChI=1S/C16H27Cl3O3/c1-10(17)16(11(2)18,12(3)19)14(22-15(20)21-4)13-8-6-5-7-9-13/h10-14H,5-9H2,1-4H3
InChIKeyUAFVLFYVXBRCMT-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.75
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] hydrogen carbonate
CID 70525185
(1-cyclohexyl-2,2,4,4,4-pentafluoro-3-hydroxybutyl) 2-methylbutanoate
CID 58901028
dimethyl 2-cyclohexylpropanedioate
CID 2793740
methyl (3S)-2,2-dichloro-3-cyclohexyl-3-hydroxypropanoate
CID 12034295
propan-2-yl N-cyclooctylcarbamate
CID 116653938
1-cyclopentylethyl 2,2,2-trichloroacetate
CID 566281
[(E)-4-cyclohexylbut-3-en-2-yl] methyl carbonate
CID 11241316
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
dicyclohexylmethyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 158607221
N-[(1S)-1-cyclohexylethyl]-2-methoxy-2-methylpropanamide
CID 103029230
2-cyclohexylpropanoyl chloride
CID 3016042
1-cyclopentylethyl acetate
CID 12705472

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate?
The IUPAC name of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate (CID 20558382) is [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate.
What is the SMILES notation for [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate?
The canonical SMILES for [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate is COC(=O)OC(C1CCCCC1)C(C(C)Cl)(C(C)Cl)C(C)Cl.
What is the InChIKey of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate?
The InChIKey is UAFVLFYVXBRCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl3O3/c1-10(17)16(11(2)18,12(3)19)14(22-15(20)21-4)13-8-6-5-7-9-13/h10-14H,5-9H2,1-4H3.
What are the key properties of [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate?
[3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate has a molecular weight of 373.75 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2,2-bis(1-chloroethyl)-1-cyclohexylbutyl] methyl carbonate is sourced from PubChem (CID 20558382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).