(E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

C19H34O3 — CID 11045135

IUPAC(E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
SMILESCCOC(C/C(C)=C/C(O)C1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C19H34O3/c1-7-21-17(22-8-2)13-14(3)12-16(20)18-15(4)10-9-11-19(18,5)6/h12,16-17,20H,7-11,13H2,1-6H3/b14-12+
InChIKeyQMGHXYZXZIRTGV-WYMLVPIESA-N
MW310.48 g/mol
LogP4.61
Rot. Bonds8

About (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol

(E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol (PubChem CID 11045135) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
PubChem CID11045135
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
SMILESCCOC(C/C(C)=C/C(O)C1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C19H34O3/c1-7-21-17(22-8-2)13-14(3)12-16(20)18-15(4)10-9-11-19(18,5)6/h12,16-17,20H,7-11,13H2,1-6H3/b14-12+
InChIKeyQMGHXYZXZIRTGV-WYMLVPIESA-N
XLogP4.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol?
The IUPAC name of (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol (CID 11045135) is (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol.
What is the SMILES notation for (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol?
The canonical SMILES for (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol is CCOC(C/C(C)=C/C(O)C1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol?
The InChIKey is QMGHXYZXZIRTGV-WYMLVPIESA-N. The full InChI is InChI=1S/C19H34O3/c1-7-21-17(22-8-2)13-14(3)12-16(20)18-15(4)10-9-11-19(18,5)6/h12,16-17,20H,7-11,13H2,1-6H3/b14-12+.
What are the key properties of (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol?
(E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol has a molecular weight of 310.48 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-diethoxy-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol is sourced from PubChem (CID 11045135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).