2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol

C33H42O — CID 166025862

IUPAC2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol
SMILESCC(C)=C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C1C(c2ccccc2)CC2C=CC=CC21
InChIInChI=1S/C33H42O/c1-21(2)29(27-19-24(32(3,4)5)20-28(31(27)34)33(6,7)8)30-25-17-13-12-16-23(25)18-26(30)22-14-10-9-11-15-22/h9-17,19-20,23,25-26,30,34H,18H2,1-8H3
InChIKeyFKDXLWNPYUKYEM-UHFFFAOYSA-N
MW454.70 g/mol
LogP8.94
Rot. Bonds3

About 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol

2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol (PubChem CID 166025862) has the molecular formula C33H42O and a molecular weight of 454.70 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol
PubChem CID166025862
Molecular FormulaC33H42O
Molecular Weight454.70 g/mol
Exact Mass454.32
IUPAC Name2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol
SMILESCC(C)=C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C1C(c2ccccc2)CC2C=CC=CC21
InChIInChI=1S/C33H42O/c1-21(2)29(27-19-24(32(3,4)5)20-28(31(27)34)33(6,7)8)30-25-17-13-12-16-23(25)18-26(30)22-14-10-9-11-15-22/h9-17,19-20,23,25-26,30,34H,18H2,1-8H3
InChIKeyFKDXLWNPYUKYEM-UHFFFAOYSA-N
XLogP8.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol (CID 166025862) is 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol is CC(C)=C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C1C(c2ccccc2)CC2C=CC=CC21.
What is the InChIKey of 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol?
The InChIKey is FKDXLWNPYUKYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O/c1-21(2)29(27-19-24(32(3,4)5)20-28(31(27)34)33(6,7)8)30-25-17-13-12-16-23(25)18-26(30)22-14-10-9-11-15-22/h9-17,19-20,23,25-26,30,34H,18H2,1-8H3.
What are the key properties of 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol?
2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol has a molecular weight of 454.70 g/mol, XLogP of 8.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol is sourced from PubChem (CID 166025862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).