methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate

C19H30O4 — CID 10853296

IUPACmethyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate
SMILESCOC(=O)C#CCC/C(C)=C/CC(C)(C)COC1CCCCO1
InChIInChI=1S/C19H30O4/c1-16(9-5-6-10-17(20)21-4)12-13-19(2,3)15-23-18-11-7-8-14-22-18/h12,18H,5,7-9,11,13-15H2,1-4H3/b16-12+
InChIKeyREIJXSQVWPRULN-FOWTUZBSSA-N
MW322.45 g/mol
LogP3.85
Rot. Bonds7

About methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate

methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate (PubChem CID 10853296) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate
PubChem CID10853296
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate
SMILESCOC(=O)C#CCC/C(C)=C/CC(C)(C)COC1CCCCO1
InChIInChI=1S/C19H30O4/c1-16(9-5-6-10-17(20)21-4)12-13-19(2,3)15-23-18-11-7-8-14-22-18/h12,18H,5,7-9,11,13-15H2,1-4H3/b16-12+
InChIKeyREIJXSQVWPRULN-FOWTUZBSSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
The IUPAC name of methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate (CID 10853296) is methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate.
What is the SMILES notation for methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
The canonical SMILES for methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate is COC(=O)C#CCC/C(C)=C/CC(C)(C)COC1CCCCO1.
What is the InChIKey of methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
The InChIKey is REIJXSQVWPRULN-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H30O4/c1-16(9-5-6-10-17(20)21-4)12-13-19(2,3)15-23-18-11-7-8-14-22-18/h12,18H,5,7-9,11,13-15H2,1-4H3/b16-12+.
What are the key properties of methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate has a molecular weight of 322.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate is sourced from PubChem (CID 10853296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).