[1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol

C29H50O2 — CID 123751886

IUPAC[1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol
SMILESCCC(C)(C)C1CC2=C(CCC(C(O)OC(C)(C)C3CCCCC3)=C2)C1C(C)(C)CC
InChIInChI=1S/C29H50O2/c1-9-27(3,4)24-19-21-18-20(16-17-23(21)25(24)28(5,6)10-2)26(30)31-29(7,8)22-14-12-11-13-15-22/h18,22,24-26,30H,9-17,19H2,1-8H3
InChIKeyVGBOYFRSNZOYGA-UHFFFAOYSA-N
MW430.72 g/mol
LogP8.21
Rot. Bonds8

About [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol

[1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol (PubChem CID 123751886) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol.

Molecular Properties

Compound Name[1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol
PubChem CID123751886
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name[1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol
SMILESCCC(C)(C)C1CC2=C(CCC(C(O)OC(C)(C)C3CCCCC3)=C2)C1C(C)(C)CC
InChIInChI=1S/C29H50O2/c1-9-27(3,4)24-19-21-18-20(16-17-23(21)25(24)28(5,6)10-2)26(30)31-29(7,8)22-14-12-11-13-15-22/h18,22,24-26,30H,9-17,19H2,1-8H3
InChIKeyVGBOYFRSNZOYGA-UHFFFAOYSA-N
XLogP8.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.21
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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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol?
The IUPAC name of [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol (CID 123751886) is [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol.
What is the SMILES notation for [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol?
The canonical SMILES for [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol is CCC(C)(C)C1CC2=C(CCC(C(O)OC(C)(C)C3CCCCC3)=C2)C1C(C)(C)CC.
What is the InChIKey of [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol?
The InChIKey is VGBOYFRSNZOYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-9-27(3,4)24-19-21-18-20(16-17-23(21)25(24)28(5,6)10-2)26(30)31-29(7,8)22-14-12-11-13-15-22/h18,22,24-26,30H,9-17,19H2,1-8H3.
What are the key properties of [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol?
[1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol has a molecular weight of 430.72 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(2-methylbutan-2-yl)-2,3,6,7-tetrahydro-1H-inden-5-yl]-(2-cyclohexylpropan-2-yloxy)methanol is sourced from PubChem (CID 123751886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).