6-chlorohexyl propan-2-yl carbonate

C10H19ClO3 — CID 107708041

IUPAC6-chlorohexyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCCCCCCCl
InChIInChI=1S/C10H19ClO3/c1-9(2)14-10(12)13-8-6-4-3-5-7-11/h9H,3-8H2,1-2H3
InChIKeyKCZJLECXTUFVCL-UHFFFAOYSA-N
MW222.71 g/mol
LogP3.35
Rot. Bonds7

About 6-chlorohexyl propan-2-yl carbonate

6-chlorohexyl propan-2-yl carbonate (PubChem CID 107708041) has the molecular formula C10H19ClO3 and a molecular weight of 222.71 g/mol. Its IUPAC name is 6-chlorohexyl propan-2-yl carbonate.

Molecular Properties

Compound Name6-chlorohexyl propan-2-yl carbonate
PubChem CID107708041
Molecular FormulaC10H19ClO3
Molecular Weight222.71 g/mol
Exact Mass222.10
IUPAC Name6-chlorohexyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCCCCCCCl
InChIInChI=1S/C10H19ClO3/c1-9(2)14-10(12)13-8-6-4-3-5-7-11/h9H,3-8H2,1-2H3
InChIKeyKCZJLECXTUFVCL-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloropentyl methyl carbonate
CID 103970733
8-methylnonyl propan-2-yl carbonate
CID 174595196
8-chlorooctyl ethyl carbonate
CID 91699397
4-chlorobutyl ethyl carbonate
CID 103970561
8-chlorooctyl acetate
CID 527879
2-bromoethyl propan-2-yl carbonate
CID 103970527
8-chlorooctyl 2,2-dichloroacetate
CID 13031329
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124
5-(dihydroxyamino)oxyhexyl propan-2-yl carbonate
CID 89005665
1-chloroethyl 2-chloroethyl carbonate
CID 87128668
7-methoxycarbonyloxyheptyl methyl carbonate
CID 162779746
6-methoxycarbonyloxyhexyl methyl carbonate
CID 20656357

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl propan-2-yl carbonate?
The IUPAC name of 6-chlorohexyl propan-2-yl carbonate (CID 107708041) is 6-chlorohexyl propan-2-yl carbonate.
What is the SMILES notation for 6-chlorohexyl propan-2-yl carbonate?
The canonical SMILES for 6-chlorohexyl propan-2-yl carbonate is CC(C)OC(=O)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl propan-2-yl carbonate?
The InChIKey is KCZJLECXTUFVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO3/c1-9(2)14-10(12)13-8-6-4-3-5-7-11/h9H,3-8H2,1-2H3.
What are the key properties of 6-chlorohexyl propan-2-yl carbonate?
6-chlorohexyl propan-2-yl carbonate has a molecular weight of 222.71 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl propan-2-yl carbonate is sourced from PubChem (CID 107708041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).