4-chlorobutyl ethyl carbonate

C7H13ClO3 — CID 103970561

IUPAC4-chlorobutyl ethyl carbonate
SMILESCCOC(=O)OCCCCCl
InChIInChI=1S/C7H13ClO3/c1-2-10-7(9)11-6-4-3-5-8/h2-6H2,1H3
InChIKeyVXPSSAPMZPVOMS-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.18
Rot. Bonds5

About 4-chlorobutyl ethyl carbonate

4-chlorobutyl ethyl carbonate (PubChem CID 103970561) has the molecular formula C7H13ClO3 and a molecular weight of 180.63 g/mol. Its IUPAC name is 4-chlorobutyl ethyl carbonate.

Molecular Properties

Compound Name4-chlorobutyl ethyl carbonate
PubChem CID103970561
Molecular FormulaC7H13ClO3
Molecular Weight180.63 g/mol
Exact Mass180.06
IUPAC Name4-chlorobutyl ethyl carbonate
SMILESCCOC(=O)OCCCCCl
InChIInChI=1S/C7H13ClO3/c1-2-10-7(9)11-6-4-3-5-8/h2-6H2,1H3
InChIKeyVXPSSAPMZPVOMS-UHFFFAOYSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.18
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

8-chlorooctyl ethyl carbonate
CID 91699397
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524
5-chloropentyl methyl carbonate
CID 103970733
ethyl hex-5-enyl carbonate
CID 45140691
6-chlorohexyl propan-2-yl carbonate
CID 107708041
8-chlorooctyl acetate
CID 527879
CID 175796855
CID 175796855
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
butyl pentyl carbonate
CID 545576

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl ethyl carbonate?
The IUPAC name of 4-chlorobutyl ethyl carbonate (CID 103970561) is 4-chlorobutyl ethyl carbonate.
What is the SMILES notation for 4-chlorobutyl ethyl carbonate?
The canonical SMILES for 4-chlorobutyl ethyl carbonate is CCOC(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl ethyl carbonate?
The InChIKey is VXPSSAPMZPVOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3/c1-2-10-7(9)11-6-4-3-5-8/h2-6H2,1H3.
What are the key properties of 4-chlorobutyl ethyl carbonate?
4-chlorobutyl ethyl carbonate has a molecular weight of 180.63 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl ethyl carbonate is sourced from PubChem (CID 103970561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).