heptan-2-yl butanoate

C11H22O2 — CID 529496

IUPACheptan-2-yl butanoate
SMILESCCCCCC(C)OC(=O)CCC
InChIInChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3
InChIKeyGTKUPJHQSAPWLL-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.30
Rot. Bonds7

About heptan-2-yl butanoate

heptan-2-yl butanoate (PubChem CID 529496) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is heptan-2-yl butanoate.

Molecular Properties

Compound Nameheptan-2-yl butanoate
PubChem CID529496
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Nameheptan-2-yl butanoate
SMILESCCCCCC(C)OC(=O)CCC
InChIInChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3
InChIKeyGTKUPJHQSAPWLL-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.30
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 heptan-2-yl butanoate?
The IUPAC name of heptan-2-yl butanoate (CID 529496) is heptan-2-yl butanoate.
What is the SMILES notation for heptan-2-yl butanoate?
The canonical SMILES for heptan-2-yl butanoate is CCCCCC(C)OC(=O)CCC.
What is the InChIKey of heptan-2-yl butanoate?
The InChIKey is GTKUPJHQSAPWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h10H,4-9H2,1-3H3.
What are the key properties of heptan-2-yl butanoate?
heptan-2-yl butanoate has a molecular weight of 186.29 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl butanoate is sourced from PubChem (CID 529496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).