pentyl but-3-enoate

C9H16O2 — CID 528726

IUPACpentyl but-3-enoate
SMILESC=CCC(=O)OCCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyBUSVERZYRXOWCB-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds6

About pentyl but-3-enoate

pentyl but-3-enoate (PubChem CID 528726) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is pentyl but-3-enoate.

Molecular Properties

Compound Namepentyl but-3-enoate
PubChem CID528726
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namepentyl but-3-enoate
SMILESC=CCC(=O)OCCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4H,2-3,5-8H2,1H3
InChIKeyBUSVERZYRXOWCB-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl but-3-enoate?
The IUPAC name of pentyl but-3-enoate (CID 528726) is pentyl but-3-enoate.
What is the SMILES notation for pentyl but-3-enoate?
The canonical SMILES for pentyl but-3-enoate is C=CCC(=O)OCCCCC.
What is the InChIKey of pentyl but-3-enoate?
The InChIKey is BUSVERZYRXOWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of pentyl but-3-enoate?
pentyl but-3-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl but-3-enoate is sourced from PubChem (CID 528726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).