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

C29H52O3 — CID 89484671

IUPAC(1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol
SMILESCCC(C)(C)CC(C1=CC=CC(OC[C@H](O)OC(C)(C)C2CCCCC2)C1)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/h14-15,18,23-26,30H,9-13,16-17,19-21H2,1-8H3/t24?,25?,26-/m1/s1
InChIKeyZQXIAHFBXLGNJR-NRUKRLKBSA-N
MW448.73 g/mol
LogP7.83
Rot. Bonds12

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

(1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol (PubChem CID 89484671) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name(1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol
PubChem CID89484671
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name(1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol
SMILESCCC(C)(C)CC(C1=CC=CC(OC[C@H](O)OC(C)(C)C2CCCCC2)C1)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/h14-15,18,23-26,30H,9-13,16-17,19-21H2,1-8H3/t24?,25?,26-/m1/s1
InChIKeyZQXIAHFBXLGNJR-NRUKRLKBSA-N
XLogP7.83
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 ≤ 57.83
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 (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol?
The IUPAC name of (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol (CID 89484671) is (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol.
What is the SMILES notation for (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol?
The canonical SMILES for (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol is CCC(C)(C)CC(C1=CC=CC(OC[C@H](O)OC(C)(C)C2CCCCC2)C1)C(C)(C)CC.
What is the InChIKey of (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol?
The InChIKey is ZQXIAHFBXLGNJR-NRUKRLKBSA-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/h14-15,18,23-26,30H,9-13,16-17,19-21H2,1-8H3/t24?,25?,26-/m1/s1.
What are the key properties of (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol?
(1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol has a molecular weight of 448.73 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-cyclohexylpropan-2-yloxy)-2-[5-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyethanol is sourced from PubChem (CID 89484671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).