methyl 5-methylheptanoate

C9H18O2 — CID 13218083

IUPACmethyl 5-methylheptanoate
SMILESCCC(C)CCCC(=O)OC
InChIInChI=1S/C9H18O2/c1-4-8(2)6-5-7-9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyHZOIXYISXJHGBI-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds5

About methyl 5-methylheptanoate

methyl 5-methylheptanoate (PubChem CID 13218083) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is methyl 5-methylheptanoate.

Molecular Properties

Compound Namemethyl 5-methylheptanoate
PubChem CID13218083
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namemethyl 5-methylheptanoate
SMILESCCC(C)CCCC(=O)OC
InChIInChI=1S/C9H18O2/c1-4-8(2)6-5-7-9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyHZOIXYISXJHGBI-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methylheptanoate?
The IUPAC name of methyl 5-methylheptanoate (CID 13218083) is methyl 5-methylheptanoate.
What is the SMILES notation for methyl 5-methylheptanoate?
The canonical SMILES for methyl 5-methylheptanoate is CCC(C)CCCC(=O)OC.
What is the InChIKey of methyl 5-methylheptanoate?
The InChIKey is HZOIXYISXJHGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-8(2)6-5-7-9(10)11-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 5-methylheptanoate?
methyl 5-methylheptanoate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylheptanoate is sourced from PubChem (CID 13218083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).