ethyl 4-methylheptanoate

C10H20O2 — CID 10773534

IUPACethyl 4-methylheptanoate
SMILESCCCC(C)CCC(=O)OCC
InChIInChI=1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3
InChIKeyNYSADWJQUICPEE-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About ethyl 4-methylheptanoate

ethyl 4-methylheptanoate (PubChem CID 10773534) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is ethyl 4-methylheptanoate.

Molecular Properties

Compound Nameethyl 4-methylheptanoate
PubChem CID10773534
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Nameethyl 4-methylheptanoate
SMILESCCCC(C)CCC(=O)OCC
InChIInChI=1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3
InChIKeyNYSADWJQUICPEE-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylheptanoate?
The IUPAC name of ethyl 4-methylheptanoate (CID 10773534) is ethyl 4-methylheptanoate.
What is the SMILES notation for ethyl 4-methylheptanoate?
The canonical SMILES for ethyl 4-methylheptanoate is CCCC(C)CCC(=O)OCC.
What is the InChIKey of ethyl 4-methylheptanoate?
The InChIKey is NYSADWJQUICPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-9(3)7-8-10(11)12-5-2/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 4-methylheptanoate?
ethyl 4-methylheptanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylheptanoate is sourced from PubChem (CID 10773534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).