propyl 2-chloro-3-methylbutanoate

C8H15ClO2 — CID 139690083

IUPACpropyl 2-chloro-3-methylbutanoate
SMILESCCCOC(=O)C(Cl)C(C)C
InChIInChI=1S/C8H15ClO2/c1-4-5-11-8(10)7(9)6(2)3/h6-7H,4-5H2,1-3H3
InChIKeyPKVVIGJPEXWDJW-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.20
Rot. Bonds4

About propyl 2-chloro-3-methylbutanoate

propyl 2-chloro-3-methylbutanoate (PubChem CID 139690083) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is propyl 2-chloro-3-methylbutanoate.

Molecular Properties

Compound Namepropyl 2-chloro-3-methylbutanoate
PubChem CID139690083
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Namepropyl 2-chloro-3-methylbutanoate
SMILESCCCOC(=O)C(Cl)C(C)C
InChIInChI=1S/C8H15ClO2/c1-4-5-11-8(10)7(9)6(2)3/h6-7H,4-5H2,1-3H3
InChIKeyPKVVIGJPEXWDJW-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.20
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

propyl (2S)-2-chloropropanoate
CID 40565872
propyl 2-chloro-3-hydroxypentanoate
CID 23372234
propyl (2S)-2-chloro-2-propoxyacetate
CID 91377901
dipentyl 2,3-dichlorobutanedioate
CID 87640918
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl 3-amino-2-methylpropanoate
CID 54192704
propyl 2-chlorohexanoate
CID 141267998
dipropyl 2,3-diiodobutanedioate
CID 87640369
dibutyl 2-bromo-3-chlorobutanedioate
CID 87322576

Frequently Asked Questions

What is the IUPAC name of propyl 2-chloro-3-methylbutanoate?
The IUPAC name of propyl 2-chloro-3-methylbutanoate (CID 139690083) is propyl 2-chloro-3-methylbutanoate.
What is the SMILES notation for propyl 2-chloro-3-methylbutanoate?
The canonical SMILES for propyl 2-chloro-3-methylbutanoate is CCCOC(=O)C(Cl)C(C)C.
What is the InChIKey of propyl 2-chloro-3-methylbutanoate?
The InChIKey is PKVVIGJPEXWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-4-5-11-8(10)7(9)6(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of propyl 2-chloro-3-methylbutanoate?
propyl 2-chloro-3-methylbutanoate has a molecular weight of 178.66 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-3-methylbutanoate is sourced from PubChem (CID 139690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).