ethyl heptanoate;ethyl 2-methylbutanoate

C16H32O4 — CID 155167071

IUPACethyl heptanoate;ethyl 2-methylbutanoate
SMILESCCCCCCC(=O)OCC.CCOC(=O)C(C)CC
InChIInChI=1S/C9H18O2.C7H14O2/c1-3-5-6-7-8-9(10)11-4-2;1-4-6(3)7(8)9-5-2/h3-8H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyVIUADLXRCBLLEL-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.12
Rot. Bonds9

About ethyl heptanoate;ethyl 2-methylbutanoate

ethyl heptanoate;ethyl 2-methylbutanoate (PubChem CID 155167071) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethyl heptanoate;ethyl 2-methylbutanoate.

Molecular Properties

Compound Nameethyl heptanoate;ethyl 2-methylbutanoate
PubChem CID155167071
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Nameethyl heptanoate;ethyl 2-methylbutanoate
SMILESCCCCCCC(=O)OCC.CCOC(=O)C(C)CC
InChIInChI=1S/C9H18O2.C7H14O2/c1-3-5-6-7-8-9(10)11-4-2;1-4-6(3)7(8)9-5-2/h3-8H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyVIUADLXRCBLLEL-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.12
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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Related Compounds

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ethyl decanoate;methanol
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ethyl hexanoate;gallane
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Frequently Asked Questions

What is the IUPAC name of ethyl heptanoate;ethyl 2-methylbutanoate?
The IUPAC name of ethyl heptanoate;ethyl 2-methylbutanoate (CID 155167071) is ethyl heptanoate;ethyl 2-methylbutanoate.
What is the SMILES notation for ethyl heptanoate;ethyl 2-methylbutanoate?
The canonical SMILES for ethyl heptanoate;ethyl 2-methylbutanoate is CCCCCCC(=O)OCC.CCOC(=O)C(C)CC.
What is the InChIKey of ethyl heptanoate;ethyl 2-methylbutanoate?
The InChIKey is VIUADLXRCBLLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C7H14O2/c1-3-5-6-7-8-9(10)11-4-2;1-4-6(3)7(8)9-5-2/h3-8H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of ethyl heptanoate;ethyl 2-methylbutanoate?
ethyl heptanoate;ethyl 2-methylbutanoate has a molecular weight of 288.43 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl heptanoate;ethyl 2-methylbutanoate is sourced from PubChem (CID 155167071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).