pentyl (E)-but-2-enoate

C9H16O2 — CID 6045488

IUPACpentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+
InChIKeyPWYYERNADDIMJR-QPJJXVBHSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About pentyl (E)-but-2-enoate

pentyl (E)-but-2-enoate (PubChem CID 6045488) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is pentyl (E)-but-2-enoate.

Molecular Properties

Compound Namepentyl (E)-but-2-enoate
PubChem CID6045488
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namepentyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCC
InChIInChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+
InChIKeyPWYYERNADDIMJR-QPJJXVBHSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (E)-but-2-enoate?
The IUPAC name of pentyl (E)-but-2-enoate (CID 6045488) is pentyl (E)-but-2-enoate.
What is the SMILES notation for pentyl (E)-but-2-enoate?
The canonical SMILES for pentyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCC.
What is the InChIKey of pentyl (E)-but-2-enoate?
The InChIKey is PWYYERNADDIMJR-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-6-8-11-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+.
What are the key properties of pentyl (E)-but-2-enoate?
pentyl (E)-but-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (E)-but-2-enoate is sourced from PubChem (CID 6045488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).