ethyl 5-methylhex-5-enoate

C9H16O2 — CID 557516

IUPACethyl 5-methylhex-5-enoate
SMILESC=C(C)CCCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h2,4-7H2,1,3H3
InChIKeyYAGNKYLIKNJGBM-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About ethyl 5-methylhex-5-enoate

ethyl 5-methylhex-5-enoate (PubChem CID 557516) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 5-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl 5-methylhex-5-enoate
PubChem CID557516
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 5-methylhex-5-enoate
SMILESC=C(C)CCCC(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h2,4-7H2,1,3H3
InChIKeyYAGNKYLIKNJGBM-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylhex-5-enoate?
The IUPAC name of ethyl 5-methylhex-5-enoate (CID 557516) is ethyl 5-methylhex-5-enoate.
What is the SMILES notation for ethyl 5-methylhex-5-enoate?
The canonical SMILES for ethyl 5-methylhex-5-enoate is C=C(C)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-methylhex-5-enoate?
The InChIKey is YAGNKYLIKNJGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-11-9(10)7-5-6-8(2)3/h2,4-7H2,1,3H3.
What are the key properties of ethyl 5-methylhex-5-enoate?
ethyl 5-methylhex-5-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 ethyl 5-methylhex-5-enoate is sourced from PubChem (CID 557516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).