ethyl (E)-7-methyloct-4-enoate

C11H20O2 — CID 170458370

IUPACethyl (E)-7-methyloct-4-enoate
SMILESCCOC(=O)CC/C=C/CC(C)C
InChIInChI=1S/C11H20O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeySPEWSLCRSVYBHX-AATRIKPKSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About ethyl (E)-7-methyloct-4-enoate

ethyl (E)-7-methyloct-4-enoate (PubChem CID 170458370) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl (E)-7-methyloct-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-methyloct-4-enoate
PubChem CID170458370
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl (E)-7-methyloct-4-enoate
SMILESCCOC(=O)CC/C=C/CC(C)C
InChIInChI=1S/C11H20O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
InChIKeySPEWSLCRSVYBHX-AATRIKPKSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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 (E)-7-methyloct-4-enoate?
The IUPAC name of ethyl (E)-7-methyloct-4-enoate (CID 170458370) is ethyl (E)-7-methyloct-4-enoate.
What is the SMILES notation for ethyl (E)-7-methyloct-4-enoate?
The canonical SMILES for ethyl (E)-7-methyloct-4-enoate is CCOC(=O)CC/C=C/CC(C)C.
What is the InChIKey of ethyl (E)-7-methyloct-4-enoate?
The InChIKey is SPEWSLCRSVYBHX-AATRIKPKSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-13-11(12)9-7-5-6-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-7-methyloct-4-enoate?
ethyl (E)-7-methyloct-4-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-methyloct-4-enoate is sourced from PubChem (CID 170458370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).