1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate

C21H36O6 — CID 102205578

IUPAC1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate
SMILESCCOC(=O)/C=C(/CCCOC1CCCCO1)CCC(C)(C)CC(=O)OC
InChIInChI=1S/C21H36O6/c1-5-25-18(22)15-17(11-12-21(2,3)16-19(23)24-4)9-8-14-27-20-10-6-7-13-26-20/h15,20H,5-14,16H2,1-4H3/b17-15-
InChIKeyQKFQAKNCGWANPV-ICFOKQHNSA-N
MW384.51 g/mol
LogP4.17
Rot. Bonds12

About 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate

1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate (PubChem CID 102205578) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate
PubChem CID102205578
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate
SMILESCCOC(=O)/C=C(/CCCOC1CCCCO1)CCC(C)(C)CC(=O)OC
InChIInChI=1S/C21H36O6/c1-5-25-18(22)15-17(11-12-21(2,3)16-19(23)24-4)9-8-14-27-20-10-6-7-13-26-20/h15,20H,5-14,16H2,1-4H3/b17-15-
InChIKeyQKFQAKNCGWANPV-ICFOKQHNSA-N
XLogP4.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate?
The IUPAC name of 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate (CID 102205578) is 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate.
What is the SMILES notation for 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate?
The canonical SMILES for 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate is CCOC(=O)/C=C(/CCCOC1CCCCO1)CCC(C)(C)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate?
The InChIKey is QKFQAKNCGWANPV-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H36O6/c1-5-25-18(22)15-17(11-12-21(2,3)16-19(23)24-4)9-8-14-27-20-10-6-7-13-26-20/h15,20H,5-14,16H2,1-4H3/b17-15-.
What are the key properties of 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate?
1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate has a molecular weight of 384.51 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-methyl (E)-6,6-dimethyl-3-[3-(oxan-2-yloxy)propyl]oct-2-enedioate is sourced from PubChem (CID 102205578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).