propyl 2-chlorohexanoate

C9H17ClO2 — CID 141267998

IUPACpropyl 2-chlorohexanoate
SMILESCCCCC(Cl)C(=O)OCCC
InChIInChI=1S/C9H17ClO2/c1-3-5-6-8(10)9(11)12-7-4-2/h8H,3-7H2,1-2H3
InChIKeyLQGLZUNUKALIQV-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.74
Rot. Bonds6

About propyl 2-chlorohexanoate

propyl 2-chlorohexanoate (PubChem CID 141267998) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is propyl 2-chlorohexanoate.

Molecular Properties

Compound Namepropyl 2-chlorohexanoate
PubChem CID141267998
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Namepropyl 2-chlorohexanoate
SMILESCCCCC(Cl)C(=O)OCCC
InChIInChI=1S/C9H17ClO2/c1-3-5-6-8(10)9(11)12-7-4-2/h8H,3-7H2,1-2H3
InChIKeyLQGLZUNUKALIQV-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

butyl 2,5-dichloropentanoate
CID 22111746
propyl 2-methylhexanoate
CID 15464658
chloromethyl 2-chlorodecanoate
CID 543259
5,8-dichlorododecane-6,7-dione
CID 140986134
propyl 2-(aminomethyl)hexanoate
CID 175966653
propyl (2S)-2-chloropropanoate
CID 40565872
(2R)-2-chlorohexanoic acid
CID 12732681
octyl 2-chloro-3-fluoropropanoate
CID 169291146
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
dipentyl 2,3-dichlorobutanedioate
CID 87640918
butyl 2-butylhexanoate;stannane
CID 172996715
propyl 2-chloro-3-methylbutanoate
CID 139690083

Frequently Asked Questions

What is the IUPAC name of propyl 2-chlorohexanoate?
The IUPAC name of propyl 2-chlorohexanoate (CID 141267998) is propyl 2-chlorohexanoate.
What is the SMILES notation for propyl 2-chlorohexanoate?
The canonical SMILES for propyl 2-chlorohexanoate is CCCCC(Cl)C(=O)OCCC.
What is the InChIKey of propyl 2-chlorohexanoate?
The InChIKey is LQGLZUNUKALIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-5-6-8(10)9(11)12-7-4-2/h8H,3-7H2,1-2H3.
What are the key properties of propyl 2-chlorohexanoate?
propyl 2-chlorohexanoate has a molecular weight of 192.69 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chlorohexanoate is sourced from PubChem (CID 141267998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).