1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate

C13H23ClO3 — CID 77355746

IUPAC1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OC(C)Cl)C1
InChIInChI=1S/C13H23ClO3/c1-8(2)11-6-5-9(3)7-12(11)17-13(15)16-10(4)14/h8-12H,5-7H2,1-4H3
InChIKeyBKDKSAYHHKESAU-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.19
Rot. Bonds3

About 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate

1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate (PubChem CID 77355746) has the molecular formula C13H23ClO3 and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
PubChem CID77355746
Molecular FormulaC13H23ClO3
Molecular Weight262.78 g/mol
Exact Mass262.13
IUPAC Name1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCC1CCC(C(C)C)C(OC(=O)OC(C)Cl)C1
InChIInChI=1S/C13H23ClO3/c1-8(2)11-6-5-9(3)7-12(11)17-13(15)16-10(4)14/h8-12H,5-7H2,1-4H3
InChIKeyBKDKSAYHHKESAU-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.19
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

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
2-chloroethyl [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 163755542
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate
CID 164747753
[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
CID 158093216
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate (CID 77355746) is 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate is CC1CCC(C(C)C)C(OC(=O)OC(C)Cl)C1.
What is the InChIKey of 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The InChIKey is BKDKSAYHHKESAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO3/c1-8(2)11-6-5-9(3)7-12(11)17-13(15)16-10(4)14/h8-12H,5-7H2,1-4H3.
What are the key properties of 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate has a molecular weight of 262.78 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 77355746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).