methyl 2-ethylheptanoate

C10H20O2 — CID 522757

IUPACmethyl 2-ethylheptanoate
SMILESCCCCCC(CC)C(=O)OC
InChIInChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyOSHQMJZDFYTFRT-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About methyl 2-ethylheptanoate

methyl 2-ethylheptanoate (PubChem CID 522757) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl 2-ethylheptanoate.

Molecular Properties

Compound Namemethyl 2-ethylheptanoate
PubChem CID522757
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl 2-ethylheptanoate
SMILESCCCCCC(CC)C(=O)OC
InChIInChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyOSHQMJZDFYTFRT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylheptanoate?
The IUPAC name of methyl 2-ethylheptanoate (CID 522757) is methyl 2-ethylheptanoate.
What is the SMILES notation for methyl 2-ethylheptanoate?
The canonical SMILES for methyl 2-ethylheptanoate is CCCCCC(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethylheptanoate?
The InChIKey is OSHQMJZDFYTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-7-8-9(5-2)10(11)12-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-ethylheptanoate?
methyl 2-ethylheptanoate 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 methyl 2-ethylheptanoate is sourced from PubChem (CID 522757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).