trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one

C19H24O2 — CID 50923912

IUPACtrans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one
SMILESCC(C)(C)C#C[C@@]1(C)CCC(=O)C[C@@]1(O)c1ccccc1
InChIInChI=1S/C19H24O2/c1-17(2,3)12-13-18(4)11-10-16(20)14-19(18,21)15-8-6-5-7-9-15/h5-9,21H,10-11,14H2,1-4H3/t18-,19-/m1/s1
InChIKeyPJQWJCZPMKIDPC-RTBURBONSA-N
MW284.40 g/mol
LogP3.68
Rot. Bonds1

About trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one

trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one (PubChem CID 50923912) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one
PubChem CID50923912
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Nametrans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one
SMILESCC(C)(C)C#C[C@@]1(C)CCC(=O)C[C@@]1(O)c1ccccc1
InChIInChI=1S/C19H24O2/c1-17(2,3)12-13-18(4)11-10-16(20)14-19(18,21)15-8-6-5-7-9-15/h5-9,21H,10-11,14H2,1-4H3/t18-,19-/m1/s1
InChIKeyPJQWJCZPMKIDPC-RTBURBONSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one (CID 50923912) is trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one is CC(C)(C)C#C[C@@]1(C)CCC(=O)C[C@@]1(O)c1ccccc1.
What is the InChIKey of trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one?
The InChIKey is PJQWJCZPMKIDPC-RTBURBONSA-N. The full InChI is InChI=1S/C19H24O2/c1-17(2,3)12-13-18(4)11-10-16(20)14-19(18,21)15-8-6-5-7-9-15/h5-9,21H,10-11,14H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one?
trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one has a molecular weight of 284.40 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one is sourced from PubChem (CID 50923912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).