methyl hexanoate;methyl 2-methylpentanoate

C14H28O4 — CID 87593184

IUPACmethyl hexanoate;methyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC.CCCCCC(=O)OC
InChIInChI=1S/2C7H14O2/c1-4-5-6(2)7(8)9-3;1-3-4-5-6-7(8)9-2/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyGFSRWIXIZFDMAT-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.34
Rot. Bonds7

About methyl hexanoate;methyl 2-methylpentanoate

methyl hexanoate;methyl 2-methylpentanoate (PubChem CID 87593184) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is methyl hexanoate;methyl 2-methylpentanoate.

Molecular Properties

Compound Namemethyl hexanoate;methyl 2-methylpentanoate
PubChem CID87593184
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Namemethyl hexanoate;methyl 2-methylpentanoate
SMILESCCCC(C)C(=O)OC.CCCCCC(=O)OC
InChIInChI=1S/2C7H14O2/c1-4-5-6(2)7(8)9-3;1-3-4-5-6-7(8)9-2/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyGFSRWIXIZFDMAT-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 hexanoate;methyl 2-methylpentanoate?
The IUPAC name of methyl hexanoate;methyl 2-methylpentanoate (CID 87593184) is methyl hexanoate;methyl 2-methylpentanoate.
What is the SMILES notation for methyl hexanoate;methyl 2-methylpentanoate?
The canonical SMILES for methyl hexanoate;methyl 2-methylpentanoate is CCCC(C)C(=O)OC.CCCCCC(=O)OC.
What is the InChIKey of methyl hexanoate;methyl 2-methylpentanoate?
The InChIKey is GFSRWIXIZFDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14O2/c1-4-5-6(2)7(8)9-3;1-3-4-5-6-7(8)9-2/h6H,4-5H2,1-3H3;3-6H2,1-2H3.
What are the key properties of methyl hexanoate;methyl 2-methylpentanoate?
methyl hexanoate;methyl 2-methylpentanoate has a molecular weight of 260.37 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexanoate;methyl 2-methylpentanoate is sourced from PubChem (CID 87593184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).