hexyl butanoate

C10H20O2 — CID 17525

IUPAChexyl butanoate
SMILESCCCCCCOC(=O)CCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
InChIKeyXAPCMTMQBXLDBB-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds7

About hexyl butanoate

hexyl butanoate (PubChem CID 17525) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is hexyl butanoate.

Molecular Properties

Compound Namehexyl butanoate
PubChem CID17525
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namehexyl butanoate
SMILESCCCCCCOC(=O)CCC
InChIInChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
InChIKeyXAPCMTMQBXLDBB-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
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 hexyl butanoate?
The IUPAC name of hexyl butanoate (CID 17525) is hexyl butanoate.
What is the SMILES notation for hexyl butanoate?
The canonical SMILES for hexyl butanoate is CCCCCCOC(=O)CCC.
What is the InChIKey of hexyl butanoate?
The InChIKey is XAPCMTMQBXLDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3.
What are the key properties of hexyl butanoate?
hexyl butanoate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl butanoate is sourced from PubChem (CID 17525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).