pentan-2-yl 2-methylpropanoate

C9H18O2 — CID 551303

IUPACpentan-2-yl 2-methylpropanoate
SMILESCCCC(C)OC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-6-8(4)11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyDUNWRGFRZIHKPT-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.37
Rot. Bonds4

About pentan-2-yl 2-methylpropanoate

pentan-2-yl 2-methylpropanoate (PubChem CID 551303) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is pentan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Namepentan-2-yl 2-methylpropanoate
PubChem CID551303
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namepentan-2-yl 2-methylpropanoate
SMILESCCCC(C)OC(=O)C(C)C
InChIInChI=1S/C9H18O2/c1-5-6-8(4)11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyDUNWRGFRZIHKPT-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isobutyl isobutyrate
CID 7351
Hexyl isobutyrate
CID 16872
Isoamyl propionate
CID 7772
Isobutyl butyrate
CID 10885
Butyl isobutyrate
CID 7353
Butanoic acid, 3-methyl-, pentyl ester
CID 95978
4-Methyl-2-pentyl acetate
CID 7959
2-Butyl butyrate
CID 13174
Isoamyl isobutyrate
CID 519786
2-Pentyl butanoate
CID 43263
Amyl isobutyrate
CID 75554
Isopropyl valerate
CID 87598

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-methylpropanoate?
The IUPAC name of pentan-2-yl 2-methylpropanoate (CID 551303) is pentan-2-yl 2-methylpropanoate.
What is the SMILES notation for pentan-2-yl 2-methylpropanoate?
The canonical SMILES for pentan-2-yl 2-methylpropanoate is CCCC(C)OC(=O)C(C)C.
What is the InChIKey of pentan-2-yl 2-methylpropanoate?
The InChIKey is DUNWRGFRZIHKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6-8(4)11-9(10)7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of pentan-2-yl 2-methylpropanoate?
pentan-2-yl 2-methylpropanoate has a molecular weight of 158.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-methylpropanoate is sourced from PubChem (CID 551303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).