methyl pentanoate

C6H12O2 — CID 12206

IUPACmethyl pentanoate
SMILESCCCCC(=O)OC
InChIInChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChIKeyHNBDRPTVWVGKBR-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.35
Rot. Bonds3

About methyl pentanoate

methyl pentanoate (PubChem CID 12206) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is methyl pentanoate.

Molecular Properties

Compound Namemethyl pentanoate
PubChem CID12206
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Namemethyl pentanoate
SMILESCCCCC(=O)OC
InChIInChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChIKeyHNBDRPTVWVGKBR-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl butyrate
CID 12180
Methyl hexanoate
CID 7824
Ethyl valerate
CID 10882
Butyl valerate
CID 61137
Methyl 2-methylpentanoate
CID 519890
Pentyl valerate
CID 62433
Methyl levulinate
CID 69354
Dipropyl Acetate
CID 67328
Methyl 4-methylvalerate
CID 17008
Sodium Valerate
CID 3669864
Valeric anhydride
CID 74959
Ammonium Valerate
CID 162525

Frequently Asked Questions

What is the IUPAC name of methyl pentanoate?
The IUPAC name of methyl pentanoate (CID 12206) is methyl pentanoate.
What is the SMILES notation for methyl pentanoate?
The canonical SMILES for methyl pentanoate is CCCCC(=O)OC.
What is the InChIKey of methyl pentanoate?
The InChIKey is HNBDRPTVWVGKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3.
What are the key properties of methyl pentanoate?
methyl pentanoate has a molecular weight of 116.16 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pentanoate is sourced from PubChem (CID 12206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).