6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol

C13H23O4P — CID 12063541

IUPAC6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol
SMILESCCOP(=O)(OCC)C1=C(C)CC(C)(C)C=C1O
InChIInChI=1S/C13H23O4P/c1-6-16-18(15,17-7-2)12-10(3)8-13(4,5)9-11(12)14/h9,14H,6-8H2,1-5H3
InChIKeyQIYHNBMMVVRHFB-UHFFFAOYSA-N
MW274.30 g/mol
LogP4.40
Rot. Bonds5

About 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol

6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol (PubChem CID 12063541) has the molecular formula C13H23O4P and a molecular weight of 274.30 g/mol. Its IUPAC name is 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol
PubChem CID12063541
Molecular FormulaC13H23O4P
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol
SMILESCCOP(=O)(OCC)C1=C(C)CC(C)(C)C=C1O
InChIInChI=1S/C13H23O4P/c1-6-16-18(15,17-7-2)12-10(3)8-13(4,5)9-11(12)14/h9,14H,6-8H2,1-5H3
InChIKeyQIYHNBMMVVRHFB-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol (CID 12063541) is 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol is CCOP(=O)(OCC)C1=C(C)CC(C)(C)C=C1O.
What is the InChIKey of 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol?
The InChIKey is QIYHNBMMVVRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O4P/c1-6-16-18(15,17-7-2)12-10(3)8-13(4,5)9-11(12)14/h9,14H,6-8H2,1-5H3.
What are the key properties of 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol?
6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol has a molecular weight of 274.30 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diethoxyphosphoryl-3,3,5-trimethylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 12063541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).