2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene

C19H30O2 — CID 58077901

IUPAC2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene
SMILESC#CC(C)(/C=C/C1=C(C)CCCC1(C)C)OC(C)(C)OC
InChIInChI=1S/C19H30O2/c1-9-19(7,21-18(5,6)20-8)14-12-16-15(2)11-10-13-17(16,3)4/h1,12,14H,10-11,13H2,2-8H3/b14-12+
InChIKeyLVMKCFGMBQZPAQ-WYMLVPIESA-N
MW290.45 g/mol
LogP4.86
Rot. Bonds5

About 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene

2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene (PubChem CID 58077901) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene
PubChem CID58077901
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene
SMILESC#CC(C)(/C=C/C1=C(C)CCCC1(C)C)OC(C)(C)OC
InChIInChI=1S/C19H30O2/c1-9-19(7,21-18(5,6)20-8)14-12-16-15(2)11-10-13-17(16,3)4/h1,12,14H,10-11,13H2,2-8H3/b14-12+
InChIKeyLVMKCFGMBQZPAQ-WYMLVPIESA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene (CID 58077901) is 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene is C#CC(C)(/C=C/C1=C(C)CCCC1(C)C)OC(C)(C)OC.
What is the InChIKey of 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene?
The InChIKey is LVMKCFGMBQZPAQ-WYMLVPIESA-N. The full InChI is InChI=1S/C19H30O2/c1-9-19(7,21-18(5,6)20-8)14-12-16-15(2)11-10-13-17(16,3)4/h1,12,14H,10-11,13H2,2-8H3/b14-12+.
What are the key properties of 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene?
2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene has a molecular weight of 290.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 58077901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).