hexyl (E)-but-2-enoate

C10H18O2 — CID 5366038

IUPAChexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+
InChIKeyMZNHUHNWGVUEAT-XBXARRHUSA-N
MW170.25 g/mol
LogP2.69
Rot. Bonds6

About hexyl (E)-but-2-enoate

hexyl (E)-but-2-enoate (PubChem CID 5366038) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is hexyl (E)-but-2-enoate.

Molecular Properties

Compound Namehexyl (E)-but-2-enoate
PubChem CID5366038
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namehexyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCCCCCC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+
InChIKeyMZNHUHNWGVUEAT-XBXARRHUSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl (E)-but-2-enoate?
The IUPAC name of hexyl (E)-but-2-enoate (CID 5366038) is hexyl (E)-but-2-enoate.
What is the SMILES notation for hexyl (E)-but-2-enoate?
The canonical SMILES for hexyl (E)-but-2-enoate is C/C=C/C(=O)OCCCCCC.
What is the InChIKey of hexyl (E)-but-2-enoate?
The InChIKey is MZNHUHNWGVUEAT-XBXARRHUSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+.
What are the key properties of hexyl (E)-but-2-enoate?
hexyl (E)-but-2-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 hexyl (E)-but-2-enoate is sourced from PubChem (CID 5366038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).