[(E)-hex-3-enyl] (E)-but-2-enoate

C10H16O2 — CID 6436990

IUPAC[(E)-hex-3-enyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC/C=C/CC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5+,8-4+
InChIKeyKITGYVIOYOCIIE-PTFSRLPTSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds5

About [(E)-hex-3-enyl] (E)-but-2-enoate

[(E)-hex-3-enyl] (E)-but-2-enoate (PubChem CID 6436990) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(E)-hex-3-enyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] (E)-but-2-enoate
PubChem CID6436990
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(E)-hex-3-enyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC/C=C/CC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5+,8-4+
InChIKeyKITGYVIOYOCIIE-PTFSRLPTSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] (E)-but-2-enoate?
The IUPAC name of [(E)-hex-3-enyl] (E)-but-2-enoate (CID 6436990) is [(E)-hex-3-enyl] (E)-but-2-enoate.
What is the SMILES notation for [(E)-hex-3-enyl] (E)-but-2-enoate?
The canonical SMILES for [(E)-hex-3-enyl] (E)-but-2-enoate is C/C=C/C(=O)OCC/C=C/CC.
What is the InChIKey of [(E)-hex-3-enyl] (E)-but-2-enoate?
The InChIKey is KITGYVIOYOCIIE-PTFSRLPTSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5+,8-4+.
What are the key properties of [(E)-hex-3-enyl] (E)-but-2-enoate?
[(E)-hex-3-enyl] (E)-but-2-enoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] (E)-but-2-enoate is sourced from PubChem (CID 6436990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).