propan-2-yl 4-chlorobutanoate

C7H13ClO2 — CID 527700

IUPACpropan-2-yl 4-chlorobutanoate
SMILESCC(C)OC(=O)CCCCl
InChIInChI=1S/C7H13ClO2/c1-6(2)10-7(9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyJNUHPPXYHXKRFA-UHFFFAOYSA-N
MW164.63 g/mol
LogP1.96
Rot. Bonds4

About propan-2-yl 4-chlorobutanoate

propan-2-yl 4-chlorobutanoate (PubChem CID 527700) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is propan-2-yl 4-chlorobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-chlorobutanoate
PubChem CID527700
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Namepropan-2-yl 4-chlorobutanoate
SMILESCC(C)OC(=O)CCCCl
InChIInChI=1S/C7H13ClO2/c1-6(2)10-7(9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyJNUHPPXYHXKRFA-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 51.96
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 6,8-dichlorooctanoate
CID 168876049
propan-2-yl 5-chlorohexanoate
CID 23047200
propan-2-yl 4-sulfanylbutanoate
CID 57187047
propan-2-yl undecanoate
CID 3016538
propan-2-yl 6-methylheptanoate
CID 23338189
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
bis((3-oxo-3-propan-2-yloxypropyl)tin(3+));trisulfide
CID 173205238
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
methyl 4-chloro(111C)butanoate
CID 11579134
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chlorobutanoate?
The IUPAC name of propan-2-yl 4-chlorobutanoate (CID 527700) is propan-2-yl 4-chlorobutanoate.
What is the SMILES notation for propan-2-yl 4-chlorobutanoate?
The canonical SMILES for propan-2-yl 4-chlorobutanoate is CC(C)OC(=O)CCCCl.
What is the InChIKey of propan-2-yl 4-chlorobutanoate?
The InChIKey is JNUHPPXYHXKRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-6(2)10-7(9)4-3-5-8/h6H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 4-chlorobutanoate?
propan-2-yl 4-chlorobutanoate has a molecular weight of 164.63 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chlorobutanoate is sourced from PubChem (CID 527700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).