bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane

C18H29OP — CID 71444340

IUPACbis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane
SMILESCC(C)(C)C#CP(=O)(C#CC(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H29OP/c1-17(2,3)12-14-20(19,15-13-18(4,5)6)16-10-8-7-9-11-16/h16H,7-11H2,1-6H3
InChIKeyDJYGQXAGRMNZSW-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.70
Rot. Bonds1

About bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane

bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane (PubChem CID 71444340) has the molecular formula C18H29OP and a molecular weight of 292.40 g/mol. Its IUPAC name is bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane.

Molecular Properties

Compound Namebis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane
PubChem CID71444340
Molecular FormulaC18H29OP
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Namebis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane
SMILESCC(C)(C)C#CP(=O)(C#CC(C)(C)C)C1CCCCC1
InChIInChI=1S/C18H29OP/c1-17(2,3)12-14-20(19,15-13-18(4,5)6)16-10-8-7-9-11-16/h16H,7-11H2,1-6H3
InChIKeyDJYGQXAGRMNZSW-UHFFFAOYSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane?
The IUPAC name of bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane (CID 71444340) is bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane.
What is the SMILES notation for bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane?
The canonical SMILES for bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane is CC(C)(C)C#CP(=O)(C#CC(C)(C)C)C1CCCCC1.
What is the InChIKey of bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane?
The InChIKey is DJYGQXAGRMNZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29OP/c1-17(2,3)12-14-20(19,15-13-18(4,5)6)16-10-8-7-9-11-16/h16H,7-11H2,1-6H3.
What are the key properties of bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane?
bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane has a molecular weight of 292.40 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3-dimethylbut-1-ynyl)phosphorylcyclohexane is sourced from PubChem (CID 71444340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).