1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol

C29H52O3 — CID 123531947

IUPAC1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol
SMILESCCC(C)(C)CC(C1C=C(OCC(O)OC(C)(C)C2CCCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C29H52O3/c1-9-27(3,4)20-25(28(5,6)10-2)22-15-14-18-24(19-22)31-21-26(30)32-29(7,8)23-16-12-11-13-17-23/h14,18-19,22-23,25-26,30H,9-13,15-17,20-21H2,1-8H3
InChIKeyBZFBGMRZPSHHJS-UHFFFAOYSA-N
MW448.73 g/mol
LogP8.04
Rot. Bonds12

About 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol

1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol (PubChem CID 123531947) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol
PubChem CID123531947
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol
SMILESCCC(C)(C)CC(C1C=C(OCC(O)OC(C)(C)C2CCCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C29H52O3/c1-9-27(3,4)20-25(28(5,6)10-2)22-15-14-18-24(19-22)31-21-26(30)32-29(7,8)23-16-12-11-13-17-23/h14,18-19,22-23,25-26,30H,9-13,15-17,20-21H2,1-8H3
InChIKeyBZFBGMRZPSHHJS-UHFFFAOYSA-N
XLogP8.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol?
The IUPAC name of 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol (CID 123531947) is 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol.
What is the SMILES notation for 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol?
The canonical SMILES for 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol is CCC(C)(C)CC(C1C=C(OCC(O)OC(C)(C)C2CCCCC2)C=CC1)C(C)(C)CC.
What is the InChIKey of 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol?
The InChIKey is BZFBGMRZPSHHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3/c1-9-27(3,4)20-25(28(5,6)10-2)22-15-14-18-24(19-22)31-21-26(30)32-29(7,8)23-16-12-11-13-17-23/h14,18-19,22-23,25-26,30H,9-13,15-17,20-21H2,1-8H3.
What are the key properties of 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol?
1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol has a molecular weight of 448.73 g/mol, XLogP of 8.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpropan-2-yloxy)-2-[3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyethanol is sourced from PubChem (CID 123531947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).