4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol

C39H54O4 — CID 159520538

IUPAC4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
SMILESCC1Cc2c(O)cccc2C1C.CCC(C)(C)C(=O)OC(C)(C)C1Cc2ccccc2C1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C18H26O2.C11H14O.C10H14O/c1-6-17(2,3)16(19)20-18(4,5)15-11-13-9-7-8-10-14(13)12-15;1-7-6-10-9(8(7)2)4-3-5-11(10)12;1-3-8(2)9-4-6-10(11)7-5-9/h7-10,15H,6,11-12H2,1-5H3;3-5,7-8,12H,6H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyMBSYFHWMVIZCFK-UHFFFAOYSA-N
MW586.86 g/mol
LogP9.75
Rot. Bonds6

About 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol

4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol (PubChem CID 159520538) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
PubChem CID159520538
Molecular FormulaC39H54O4
Molecular Weight586.86 g/mol
Exact Mass586.40
IUPAC Name4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
SMILESCC1Cc2c(O)cccc2C1C.CCC(C)(C)C(=O)OC(C)(C)C1Cc2ccccc2C1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C18H26O2.C11H14O.C10H14O/c1-6-17(2,3)16(19)20-18(4,5)15-11-13-9-7-8-10-14(13)12-15;1-7-6-10-9(8(7)2)4-3-5-11(10)12;1-3-8(2)9-4-6-10(11)7-5-9/h7-10,15H,6,11-12H2,1-5H3;3-5,7-8,12H,6H2,1-2H3;4-8,11H,3H2,1-2H3
InChIKeyMBSYFHWMVIZCFK-UHFFFAOYSA-N
XLogP9.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 59.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol?
The IUPAC name of 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol (CID 159520538) is 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol.
What is the SMILES notation for 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol?
The canonical SMILES for 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol is CC1Cc2c(O)cccc2C1C.CCC(C)(C)C(=O)OC(C)(C)C1Cc2ccccc2C1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol?
The InChIKey is MBSYFHWMVIZCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C11H14O.C10H14O/c1-6-17(2,3)16(19)20-18(4,5)15-11-13-9-7-8-10-14(13)12-15;1-7-6-10-9(8(7)2)4-3-5-11(10)12;1-3-8(2)9-4-6-10(11)7-5-9/h7-10,15H,6,11-12H2,1-5H3;3-5,7-8,12H,6H2,1-2H3;4-8,11H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol?
4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol has a molecular weight of 586.86 g/mol, XLogP of 9.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol is sourced from PubChem (CID 159520538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).