pentyl 5-chloropentanoate

C10H19ClO2 — CID 522389

IUPACpentyl 5-chloropentanoate
SMILESCCCCCOC(=O)CCCCCl
InChIInChI=1S/C10H19ClO2/c1-2-3-6-9-13-10(12)7-4-5-8-11/h2-9H2,1H3
InChIKeyLAYFAERBACNODJ-UHFFFAOYSA-N
MW206.71 g/mol
LogP3.13
Rot. Bonds8

About pentyl 5-chloropentanoate

pentyl 5-chloropentanoate (PubChem CID 522389) has the molecular formula C10H19ClO2 and a molecular weight of 206.71 g/mol. Its IUPAC name is pentyl 5-chloropentanoate.

Molecular Properties

Compound Namepentyl 5-chloropentanoate
PubChem CID522389
Molecular FormulaC10H19ClO2
Molecular Weight206.71 g/mol
Exact Mass206.11
IUPAC Namepentyl 5-chloropentanoate
SMILESCCCCCOC(=O)CCCCCl
InChIInChI=1S/C10H19ClO2/c1-2-3-6-9-13-10(12)7-4-5-8-11/h2-9H2,1H3
InChIKeyLAYFAERBACNODJ-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.71
LogP ≤ 53.13
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

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
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
3-chloropropyl tridecanoate
CID 162712802
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
pentyl hexanoate
CID 10886
bis(4-chlorobutyl) hexanedioate
CID 21195037
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407

Frequently Asked Questions

What is the IUPAC name of pentyl 5-chloropentanoate?
The IUPAC name of pentyl 5-chloropentanoate (CID 522389) is pentyl 5-chloropentanoate.
What is the SMILES notation for pentyl 5-chloropentanoate?
The canonical SMILES for pentyl 5-chloropentanoate is CCCCCOC(=O)CCCCCl.
What is the InChIKey of pentyl 5-chloropentanoate?
The InChIKey is LAYFAERBACNODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2/c1-2-3-6-9-13-10(12)7-4-5-8-11/h2-9H2,1H3.
What are the key properties of pentyl 5-chloropentanoate?
pentyl 5-chloropentanoate has a molecular weight of 206.71 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 5-chloropentanoate is sourced from PubChem (CID 522389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).