ethyl (E)-5-methylhex-2-enoate

C9H16O2 — CID 6436900

IUPACethyl (E)-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)C
InChIInChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKeyXBRGZVMBYLXWTE-FNORWQNLSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds4

About ethyl (E)-5-methylhex-2-enoate

ethyl (E)-5-methylhex-2-enoate (PubChem CID 6436900) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl (E)-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-methylhex-2-enoate
PubChem CID6436900
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl (E)-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)C
InChIInChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h5,7-8H,4,6H2,1-3H3/b7-5+
InChIKeyXBRGZVMBYLXWTE-FNORWQNLSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-methylhex-2-enoate?
The IUPAC name of ethyl (E)-5-methylhex-2-enoate (CID 6436900) is ethyl (E)-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-5-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-5-methylhex-2-enoate is CCOC(=O)/C=C/CC(C)C.
What is the InChIKey of ethyl (E)-5-methylhex-2-enoate?
The InChIKey is XBRGZVMBYLXWTE-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h5,7-8H,4,6H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-5-methylhex-2-enoate?
ethyl (E)-5-methylhex-2-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methylhex-2-enoate is sourced from PubChem (CID 6436900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).