1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol

C26H48O6 — CID 138726324

IUPAC1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol
SMILESCOCC(O)OCC1CC=C(C(C)(C)CC/C=C(\C)C(C)(C)C)CC1COC(O)COC
InChIInChI=1S/C26H48O6/c1-19(25(2,3)4)10-9-13-26(5,6)22-12-11-20(15-31-23(27)17-29-7)21(14-22)16-32-24(28)18-30-8/h10,12,20-21,23-24,27-28H,9,11,13-18H2,1-8H3/b19-10+
InChIKeyUNDWJQWKWVIUGO-VXLYETTFSA-N
MW456.66 g/mol
LogP4.70
Rot. Bonds14

About 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol

1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol (PubChem CID 138726324) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol.

Molecular Properties

Compound Name1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol
PubChem CID138726324
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol
SMILESCOCC(O)OCC1CC=C(C(C)(C)CC/C=C(\C)C(C)(C)C)CC1COC(O)COC
InChIInChI=1S/C26H48O6/c1-19(25(2,3)4)10-9-13-26(5,6)22-12-11-20(15-31-23(27)17-29-7)21(14-22)16-32-24(28)18-30-8/h10,12,20-21,23-24,27-28H,9,11,13-18H2,1-8H3/b19-10+
InChIKeyUNDWJQWKWVIUGO-VXLYETTFSA-N
XLogP4.70
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol?
The IUPAC name of 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol (CID 138726324) is 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol.
What is the SMILES notation for 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol?
The canonical SMILES for 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol is COCC(O)OCC1CC=C(C(C)(C)CC/C=C(\C)C(C)(C)C)CC1COC(O)COC.
What is the InChIKey of 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol?
The InChIKey is UNDWJQWKWVIUGO-VXLYETTFSA-N. The full InChI is InChI=1S/C26H48O6/c1-19(25(2,3)4)10-9-13-26(5,6)22-12-11-20(15-31-23(27)17-29-7)21(14-22)16-32-24(28)18-30-8/h10,12,20-21,23-24,27-28H,9,11,13-18H2,1-8H3/b19-10+.
What are the key properties of 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol?
1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol has a molecular weight of 456.66 g/mol, XLogP of 4.70, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(1-hydroxy-2-methoxyethoxy)methyl]-4-[(E)-2,6,7,7-tetramethyloct-5-en-2-yl]cyclohex-3-en-1-yl]methoxy]-2-methoxyethanol is sourced from PubChem (CID 138726324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).