3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol

C21H26O — CID 85152034

IUPAC3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
SMILESCC1=C(C=CC(C)(O)C#Cc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C21H26O/c1-17-9-8-14-20(2,3)19(17)13-16-21(4,22)15-12-18-10-6-5-7-11-18/h5-7,10-11,13,16,22H,8-9,14H2,1-4H3
InChIKeyQYDDWGGJPPTURQ-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.87
Rot. Bonds2

About 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol

3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol (PubChem CID 85152034) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
PubChem CID85152034
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
SMILESCC1=C(C=CC(C)(O)C#Cc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C21H26O/c1-17-9-8-14-20(2,3)19(17)13-16-21(4,22)15-12-18-10-6-5-7-11-18/h5-7,10-11,13,16,22H,8-9,14H2,1-4H3
InChIKeyQYDDWGGJPPTURQ-UHFFFAOYSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The IUPAC name of 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol (CID 85152034) is 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The canonical SMILES for 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol is CC1=C(C=CC(C)(O)C#Cc2ccccc2)C(C)(C)CCC1.
What is the InChIKey of 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The InChIKey is QYDDWGGJPPTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-17-9-8-14-20(2,3)19(17)13-16-21(4,22)15-12-18-10-6-5-7-11-18/h5-7,10-11,13,16,22H,8-9,14H2,1-4H3.
What are the key properties of 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol has a molecular weight of 294.44 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 85152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).