2-methylbutyl 5-chloro-5-oxopentanoate

C10H17ClO3 — CID 91714537

IUPAC2-methylbutyl 5-chloro-5-oxopentanoate
SMILESCCC(C)COC(=O)CCCC(=O)Cl
InChIInChI=1S/C10H17ClO3/c1-3-8(2)7-14-10(13)6-4-5-9(11)12/h8H,3-7H2,1-2H3
InChIKeyWSVUQWCOCGLWAW-UHFFFAOYSA-N
MW220.70 g/mol
LogP2.51
Rot. Bonds7

About 2-methylbutyl 5-chloro-5-oxopentanoate

2-methylbutyl 5-chloro-5-oxopentanoate (PubChem CID 91714537) has the molecular formula C10H17ClO3 and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-methylbutyl 5-chloro-5-oxopentanoate.

Molecular Properties

Compound Name2-methylbutyl 5-chloro-5-oxopentanoate
PubChem CID91714537
Molecular FormulaC10H17ClO3
Molecular Weight220.70 g/mol
Exact Mass220.09
IUPAC Name2-methylbutyl 5-chloro-5-oxopentanoate
SMILESCCC(C)COC(=O)CCCC(=O)Cl
InChIInChI=1S/C10H17ClO3/c1-3-8(2)7-14-10(13)6-4-5-9(11)12/h8H,3-7H2,1-2H3
InChIKeyWSVUQWCOCGLWAW-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dimethyloctoxy)-5-oxopentanoic acid
CID 166045696
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
bis(3-methylpentyl) pentanedioate
CID 91706840
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] 22-methyltetracosanoate
CID 131799914
[(2S)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] 18-methylicosanoate
CID 131800571
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
CID 18339168
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
[(2S)-2,3-bis(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
CID 131777373

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 5-chloro-5-oxopentanoate?
The IUPAC name of 2-methylbutyl 5-chloro-5-oxopentanoate (CID 91714537) is 2-methylbutyl 5-chloro-5-oxopentanoate.
What is the SMILES notation for 2-methylbutyl 5-chloro-5-oxopentanoate?
The canonical SMILES for 2-methylbutyl 5-chloro-5-oxopentanoate is CCC(C)COC(=O)CCCC(=O)Cl.
What is the InChIKey of 2-methylbutyl 5-chloro-5-oxopentanoate?
The InChIKey is WSVUQWCOCGLWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO3/c1-3-8(2)7-14-10(13)6-4-5-9(11)12/h8H,3-7H2,1-2H3.
What are the key properties of 2-methylbutyl 5-chloro-5-oxopentanoate?
2-methylbutyl 5-chloro-5-oxopentanoate has a molecular weight of 220.70 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 5-chloro-5-oxopentanoate is sourced from PubChem (CID 91714537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).