tert-butyl 4-methylpentanoate

C10H20O2 — CID 14724205

IUPACtert-butyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(2)6-7-9(11)12-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyUJKDXJPPDNLMKJ-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 4-methylpentanoate

tert-butyl 4-methylpentanoate (PubChem CID 14724205) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is tert-butyl 4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-methylpentanoate
PubChem CID14724205
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nametert-butyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(2)6-7-9(11)12-10(3,4)5/h8H,6-7H2,1-5H3
InChIKeyUJKDXJPPDNLMKJ-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (4R)-4-aminopentanoate
CID 58781983
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl 3-[bis(2-methylpropyl)amino]propanoate
CID 113226672
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
CID 170192834
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
CID 23571828
tert-butyl 4,5-diaminopentanoate
CID 54288904
ditert-butyl (2R)-2-bromopentanedioate
CID 178130237
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 87355325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpentanoate?
The IUPAC name of tert-butyl 4-methylpentanoate (CID 14724205) is tert-butyl 4-methylpentanoate.
What is the SMILES notation for tert-butyl 4-methylpentanoate?
The canonical SMILES for tert-butyl 4-methylpentanoate is CC(C)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methylpentanoate?
The InChIKey is UJKDXJPPDNLMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)6-7-9(11)12-10(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-methylpentanoate?
tert-butyl 4-methylpentanoate has a molecular weight of 172.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpentanoate is sourced from PubChem (CID 14724205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).