1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol

C14H25O3P — CID 660263

IUPAC1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol
SMILESCCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1
InChIInChI=1S/C14H25O3P/c1-5-17-18(16,12-11-13(2,3)4)14(15)9-7-6-8-10-14/h15H,5-10H2,1-4H3
InChIKeyOOTJJPAUSUKOJK-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.96
Rot. Bonds3

About 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol

1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol (PubChem CID 660263) has the molecular formula C14H25O3P and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol
PubChem CID660263
Molecular FormulaC14H25O3P
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol
SMILESCCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1
InChIInChI=1S/C14H25O3P/c1-5-17-18(16,12-11-13(2,3)4)14(15)9-7-6-8-10-14/h15H,5-10H2,1-4H3
InChIKeyOOTJJPAUSUKOJK-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol?
The IUPAC name of 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol (CID 660263) is 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol.
What is the SMILES notation for 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol?
The canonical SMILES for 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol is CCOP(=O)(C#CC(C)(C)C)C1(O)CCCCC1.
What is the InChIKey of 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol?
The InChIKey is OOTJJPAUSUKOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O3P/c1-5-17-18(16,12-11-13(2,3)4)14(15)9-7-6-8-10-14/h15H,5-10H2,1-4H3.
What are the key properties of 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol?
1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol has a molecular weight of 272.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethylbut-1-ynyl(ethoxy)phosphoryl]cyclohexan-1-ol is sourced from PubChem (CID 660263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).