ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate

C16H24O4 — CID 5387846

IUPACethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate
SMILESCCOC(=O)C#CCC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C16H24O4/c1-3-18-15(17)10-6-4-5-9-14(2)13-20-16-11-7-8-12-19-16/h9,16H,3-5,7-8,11-13H2,1-2H3/b14-9+
InChIKeyIGKDWGMWOJFVKP-NTEUORMPSA-N
MW280.36 g/mol
LogP2.82
Rot. Bonds6

About ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate

ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate (PubChem CID 5387846) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate
PubChem CID5387846
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nameethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate
SMILESCCOC(=O)C#CCC/C=C(\C)COC1CCCCO1
InChIInChI=1S/C16H24O4/c1-3-18-15(17)10-6-4-5-9-14(2)13-20-16-11-7-8-12-19-16/h9,16H,3-5,7-8,11-13H2,1-2H3/b14-9+
InChIKeyIGKDWGMWOJFVKP-NTEUORMPSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate?
The IUPAC name of ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate (CID 5387846) is ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate.
What is the SMILES notation for ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate?
The canonical SMILES for ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate is CCOC(=O)C#CCC/C=C(\C)COC1CCCCO1.
What is the InChIKey of ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate?
The InChIKey is IGKDWGMWOJFVKP-NTEUORMPSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-18-15(17)10-6-4-5-9-14(2)13-20-16-11-7-8-12-19-16/h9,16H,3-5,7-8,11-13H2,1-2H3/b14-9+.
What are the key properties of ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate?
ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate has a molecular weight of 280.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate is sourced from PubChem (CID 5387846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).