butyl (E)-hex-3-enoate

C10H18O2 — CID 87287812

IUPACbutyl (E)-hex-3-enoate
SMILESCC/C=C/CC(=O)OCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyXZKZOAYDHBSAQW-FNORWQNLSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About butyl (E)-hex-3-enoate

butyl (E)-hex-3-enoate (PubChem CID 87287812) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butyl (E)-hex-3-enoate.

Molecular Properties

Compound Namebutyl (E)-hex-3-enoate
PubChem CID87287812
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutyl (E)-hex-3-enoate
SMILESCC/C=C/CC(=O)OCCCC
InChIInChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyXZKZOAYDHBSAQW-FNORWQNLSA-N
XLogP2.69
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 ≤ 52.69
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 butyl (E)-hex-3-enoate?
The IUPAC name of butyl (E)-hex-3-enoate (CID 87287812) is butyl (E)-hex-3-enoate.
What is the SMILES notation for butyl (E)-hex-3-enoate?
The canonical SMILES for butyl (E)-hex-3-enoate is CC/C=C/CC(=O)OCCCC.
What is the InChIKey of butyl (E)-hex-3-enoate?
The InChIKey is XZKZOAYDHBSAQW-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of butyl (E)-hex-3-enoate?
butyl (E)-hex-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-hex-3-enoate is sourced from PubChem (CID 87287812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).