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

C19H30O4 — CID 10591952

IUPACmethyl (Z)-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-VBKFSLOCSA-N
MW322.45 g/mol
LogP3.85
Rot. Bonds7

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

methyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate (PubChem CID 10591952) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is methyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate.

Molecular Properties

Compound Namemethyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate
PubChem CID10591952
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Namemethyl (Z)-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-VBKFSLOCSA-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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Related Compounds

Ichthyothereol acetate
CID 73759958
ethyl (E)-7-methyl-8-tetrahydropyran-2-yloxy-oct-6-en-2-ynoate
CID 5387846
Ethyl 7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate
CID 363373
methyl (E)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate
CID 10853296
(3-Non-1-en-3,5,7-triynyloxan-2-yl) acetate
CID 92036869
2-[(Z)-2,2,5-trimethylnon-4-en-8-ynoxy]oxane
CID 101008491
[(2S,3R)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate
CID 162998416

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
The IUPAC name of methyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate (CID 10591952) is methyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate.
What is the SMILES notation for methyl (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
The canonical SMILES for methyl (Z)-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 (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
The InChIKey is REIJXSQVWPRULN-VBKFSLOCSA-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 (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate?
methyl (Z)-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 (Z)-6,9,9-trimethyl-10-(oxan-2-yloxy)dec-6-en-2-ynoate is sourced from PubChem (CID 10591952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).