propan-2-yl 5-chlorohexanoate

C9H17ClO2 — CID 23047200

IUPACpropan-2-yl 5-chlorohexanoate
SMILESCC(Cl)CCCC(=O)OC(C)C
InChIInChI=1S/C9H17ClO2/c1-7(2)12-9(11)6-4-5-8(3)10/h7-8H,4-6H2,1-3H3
InChIKeyFTPGSWPMANEPLD-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.74
Rot. Bonds5

About propan-2-yl 5-chlorohexanoate

propan-2-yl 5-chlorohexanoate (PubChem CID 23047200) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is propan-2-yl 5-chlorohexanoate.

Molecular Properties

Compound Namepropan-2-yl 5-chlorohexanoate
PubChem CID23047200
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Namepropan-2-yl 5-chlorohexanoate
SMILESCC(Cl)CCCC(=O)OC(C)C
InChIInChI=1S/C9H17ClO2/c1-7(2)12-9(11)6-4-5-8(3)10/h7-8H,4-6H2,1-3H3
InChIKeyFTPGSWPMANEPLD-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

propan-2-yl 4-chlorobutanoate
CID 527700
propan-2-yl 6-methylheptanoate
CID 23338189
propan-2-yl 6,8-dichlorooctanoate
CID 168876049
methyl 6-chloroheptanoate
CID 11423919
propan-2-yl 4-sulfanylbutanoate
CID 57187047
dichloromethyl 5-hydroxyhexanoate
CID 57271090
5-chlorohexanoyl chloride
CID 71757929
propan-2-yl undecanoate
CID 3016538
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
dipropan-2-yl 4-methylnonadecanedioate
CID 87116934
dipropan-2-yl 4-methyloctadecanedioate
CID 87117331
propan-2-yl 5-hydroxydodecanoate
CID 14065444

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chlorohexanoate?
The IUPAC name of propan-2-yl 5-chlorohexanoate (CID 23047200) is propan-2-yl 5-chlorohexanoate.
What is the SMILES notation for propan-2-yl 5-chlorohexanoate?
The canonical SMILES for propan-2-yl 5-chlorohexanoate is CC(Cl)CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-chlorohexanoate?
The InChIKey is FTPGSWPMANEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-7(2)12-9(11)6-4-5-8(3)10/h7-8H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 5-chlorohexanoate?
propan-2-yl 5-chlorohexanoate has a molecular weight of 192.69 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chlorohexanoate is sourced from PubChem (CID 23047200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).