3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide

C11H21O2P — CID 102496797

IUPAC3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC1=C(C)CP(=O)(OCCC(C)C)C1
InChIInChI=1S/C11H21O2P/c1-9(2)5-6-13-14(12)7-10(3)11(4)8-14/h9H,5-8H2,1-4H3
InChIKeyOICPRSQRXGLWGG-UHFFFAOYSA-N
MW216.26 g/mol
LogP3.68
Rot. Bonds4

About 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide

3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 102496797) has the molecular formula C11H21O2P and a molecular weight of 216.26 g/mol. Its IUPAC name is 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID102496797
Molecular FormulaC11H21O2P
Molecular Weight216.26 g/mol
Exact Mass216.13
IUPAC Name3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC1=C(C)CP(=O)(OCCC(C)C)C1
InChIInChI=1S/C11H21O2P/c1-9(2)5-6-13-14(12)7-10(3)11(4)8-14/h9H,5-8H2,1-4H3
InChIKeyOICPRSQRXGLWGG-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Butoxy-3-methyl-2,5-dihydro-1H-1lambda~5~-phosphol-1-one
CID 199243
2-Dibutoxyphosphoryl-3-methylbut-2-ene
CID 85846062
1-Diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111804
1-Butoxy-3,4-dimethyl-3-phospholene 1-oxide
CID 15739940
1-Butoxy-3-methyl-1lambda5-phospholane 1-oxide
CID 102203784
1-Diethylphosphoryloxy-3-methylbutane
CID 140048920
1-Dipropylphosphoryloxy-3-methylbutane
CID 140048929
1-[Butoxy(methyl)phosphoryl]-3-methylbutane
CID 167231127
1-Ethoxy-3,4-dimethyl-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 11084367
3,4-Dimethyl-1-propoxy-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 12495893
3,4-Dimethyl-1-propan-2-yloxy-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 12495894
3-Methyl-1-(2-methylpropoxy)-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 23280299

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide (CID 102496797) is 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide is CC1=C(C)CP(=O)(OCCC(C)C)C1.
What is the InChIKey of 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is OICPRSQRXGLWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O2P/c1-9(2)5-6-13-14(12)7-10(3)11(4)8-14/h9H,5-8H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide?
3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 216.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(3-methylbutoxy)-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 102496797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).