1-chloroethyl hexan-3-yl carbonate

C9H17ClO3 — CID 144755490

IUPAC1-chloroethyl hexan-3-yl carbonate
SMILESCCCC(CC)OC(=O)OC(C)Cl
InChIInChI=1S/C9H17ClO3/c1-4-6-8(5-2)13-9(11)12-7(3)10/h7-8H,4-6H2,1-3H3
InChIKeyGRDDTRWWMKRHEA-UHFFFAOYSA-N
MW208.68 g/mol
LogP3.30
Rot. Bonds5

About 1-chloroethyl hexan-3-yl carbonate

1-chloroethyl hexan-3-yl carbonate (PubChem CID 144755490) has the molecular formula C9H17ClO3 and a molecular weight of 208.68 g/mol. Its IUPAC name is 1-chloroethyl hexan-3-yl carbonate.

Molecular Properties

Compound Name1-chloroethyl hexan-3-yl carbonate
PubChem CID144755490
Molecular FormulaC9H17ClO3
Molecular Weight208.68 g/mol
Exact Mass208.09
IUPAC Name1-chloroethyl hexan-3-yl carbonate
SMILESCCCC(CC)OC(=O)OC(C)Cl
InChIInChI=1S/C9H17ClO3/c1-4-6-8(5-2)13-9(11)12-7(3)10/h7-8H,4-6H2,1-3H3
InChIKeyGRDDTRWWMKRHEA-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.68
LogP ≤ 53.30
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

[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
diheptan-3-yl carbonate
CID 87131933
bis(1-chlorohexan-3-yl) carbonate
CID 88995884
hexan-3-yl carbonofluoridate
CID 175528243
3-methylpentan-2-yl pentan-3-yl carbonate
CID 139479446
1-bromoethyl pentan-3-yl carbonate
CID 54044128
hexan-3-yl 3-iodopropanoate
CID 121429212
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
hexan-3-yl 5-chloro-5-oxopentanoate
CID 91714512
ethane;ethyl heptan-4-yl carbonate
CID 143752690
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
hexan-3-yl 4-oxopentanoate
CID 175450445

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl hexan-3-yl carbonate?
The IUPAC name of 1-chloroethyl hexan-3-yl carbonate (CID 144755490) is 1-chloroethyl hexan-3-yl carbonate.
What is the SMILES notation for 1-chloroethyl hexan-3-yl carbonate?
The canonical SMILES for 1-chloroethyl hexan-3-yl carbonate is CCCC(CC)OC(=O)OC(C)Cl.
What is the InChIKey of 1-chloroethyl hexan-3-yl carbonate?
The InChIKey is GRDDTRWWMKRHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO3/c1-4-6-8(5-2)13-9(11)12-7(3)10/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-chloroethyl hexan-3-yl carbonate?
1-chloroethyl hexan-3-yl carbonate has a molecular weight of 208.68 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl hexan-3-yl carbonate is sourced from PubChem (CID 144755490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).