hexyl 3-chloropropanoate

C9H17ClO2 — CID 522094

IUPAChexyl 3-chloropropanoate
SMILESCCCCCCOC(=O)CCCl
InChIInChI=1S/C9H17ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-8H2,1H3
InChIKeyPYOAHWWMEFRKLM-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.74
Rot. Bonds7

About hexyl 3-chloropropanoate

hexyl 3-chloropropanoate (PubChem CID 522094) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is hexyl 3-chloropropanoate.

Molecular Properties

Compound Namehexyl 3-chloropropanoate
PubChem CID522094
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Namehexyl 3-chloropropanoate
SMILESCCCCCCOC(=O)CCCl
InChIInChI=1S/C9H17ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-8H2,1H3
InChIKeyPYOAHWWMEFRKLM-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
3-chloropropyl tridecanoate
CID 162712802
pentyl 5-chloropentanoate
CID 522389

Frequently Asked Questions

What is the IUPAC name of hexyl 3-chloropropanoate?
The IUPAC name of hexyl 3-chloropropanoate (CID 522094) is hexyl 3-chloropropanoate.
What is the SMILES notation for hexyl 3-chloropropanoate?
The canonical SMILES for hexyl 3-chloropropanoate is CCCCCCOC(=O)CCCl.
What is the InChIKey of hexyl 3-chloropropanoate?
The InChIKey is PYOAHWWMEFRKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-2-3-4-5-8-12-9(11)6-7-10/h2-8H2,1H3.
What are the key properties of hexyl 3-chloropropanoate?
hexyl 3-chloropropanoate has a molecular weight of 192.69 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-chloropropanoate is sourced from PubChem (CID 522094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).