hex-1-enyl butanoate

C10H18O2 — CID 54142174

IUPAChex-1-enyl butanoate
SMILESCCCCC=COC(=O)CCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h7,9H,3-6,8H2,1-2H3
InChIKeyOBVWCUHXDSWEJM-UHFFFAOYSA-N
MW170.25 g/mol
LogP3.03
Rot. Bonds6

About hex-1-enyl butanoate

hex-1-enyl butanoate (PubChem CID 54142174) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is hex-1-enyl butanoate.

Molecular Properties

Compound Namehex-1-enyl butanoate
PubChem CID54142174
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namehex-1-enyl butanoate
SMILESCCCCC=COC(=O)CCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h7,9H,3-6,8H2,1-2H3
InChIKeyOBVWCUHXDSWEJM-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-1-enyl butanoate?
The IUPAC name of hex-1-enyl butanoate (CID 54142174) is hex-1-enyl butanoate.
What is the SMILES notation for hex-1-enyl butanoate?
The canonical SMILES for hex-1-enyl butanoate is CCCCC=COC(=O)CCC.
What is the InChIKey of hex-1-enyl butanoate?
The InChIKey is OBVWCUHXDSWEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h7,9H,3-6,8H2,1-2H3.
What are the key properties of hex-1-enyl butanoate?
hex-1-enyl butanoate has a molecular weight of 170.25 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl butanoate is sourced from PubChem (CID 54142174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).