[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol

C28H44O2 — CID 123635954

IUPAC[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol
SMILESCC(C)(C)CC(c1ccc(OC(O)C23CC4CCC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C28H44O2/c1-26(2,3)18-24(27(4,5)6)22-9-11-23(12-10-22)30-25(29)28-15-19-7-8-20(16-28)14-21(13-19)17-28/h9-12,19-21,24-25,29H,7-8,13-18H2,1-6H3
InChIKeyMHRPYIIIPNNTDT-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.56
Rot. Bonds5

About [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol

[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol (PubChem CID 123635954) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol.

Molecular Properties

Compound Name[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol
PubChem CID123635954
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol
SMILESCC(C)(C)CC(c1ccc(OC(O)C23CC4CCC(CC(C4)C2)C3)cc1)C(C)(C)C
InChIInChI=1S/C28H44O2/c1-26(2,3)18-24(27(4,5)6)22-9-11-23(12-10-22)30-25(29)28-15-19-7-8-20(16-28)14-21(13-19)17-28/h9-12,19-21,24-25,29H,7-8,13-18H2,1-6H3
InChIKeyMHRPYIIIPNNTDT-UHFFFAOYSA-N
XLogP7.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-cyclohexylethoxy-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]methyl]adamantane
CID 123755292
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
4-methoxy-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]cyclohexan-1-ol
CID 163986813
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
1-[1-[4-(2,2-dimethylpentan-3-yl)phenoxy]-2-methylpropoxy]adamantane
CID 126555405
(R)-1-adamantyl-(4-methoxyphenyl)methanol
CID 7064962
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
CID 123311126
1-[cyclohexyloxy-(1-ethylcyclohexyl)methoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123863336
1-[(1-methylcyclohexyl)-propan-2-yloxymethoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123451999
1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123633682

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol?
The IUPAC name of [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol (CID 123635954) is [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol.
What is the SMILES notation for [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol?
The canonical SMILES for [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol is CC(C)(C)CC(c1ccc(OC(O)C23CC4CCC(CC(C4)C2)C3)cc1)C(C)(C)C.
What is the InChIKey of [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol?
The InChIKey is MHRPYIIIPNNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-26(2,3)18-24(27(4,5)6)22-9-11-23(12-10-22)30-25(29)28-15-19-7-8-20(16-28)14-21(13-19)17-28/h9-12,19-21,24-25,29H,7-8,13-18H2,1-6H3.
What are the key properties of [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol?
[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol has a molecular weight of 412.66 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]-(1-tricyclo[4.3.1.13,8]undecanyl)methanol is sourced from PubChem (CID 123635954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).