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

C10H18ClO2P — CID 23280295

IUPAC1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC1=C(C)CP(=O)(OC(C)CCCl)C1
InChIInChI=1S/C10H18ClO2P/c1-8-6-14(12,7-9(8)2)13-10(3)4-5-11/h10H,4-7H2,1-3H3
InChIKeyYCPNQRAJEAYMMG-UHFFFAOYSA-N
MW236.68 g/mol
LogP3.65
Rot. Bonds4

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

1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide (PubChem CID 23280295) has the molecular formula C10H18ClO2P and a molecular weight of 236.68 g/mol. Its IUPAC name is 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide.

Molecular Properties

Compound Name1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide
PubChem CID23280295
Molecular FormulaC10H18ClO2P
Molecular Weight236.68 g/mol
Exact Mass236.07
IUPAC Name1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide
SMILESCC1=C(C)CP(=O)(OC(C)CCCl)C1
InChIInChI=1S/C10H18ClO2P/c1-8-6-14(12,7-9(8)2)13-10(3)4-5-11/h10H,4-7H2,1-3H3
InChIKeyYCPNQRAJEAYMMG-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloroethoxy)-3,4-dimethylphospholen-1-one
CID 4084814
2-Chloro-1-di(propan-2-yloxy)phosphoryl-3-methylbut-2-ene
CID 12599951
1-(1-Chloropropan-2-yloxy)-3-methyl-2,5-dihydro-1lambda5-phosphole 1-oxide
CID 12753823
(E)-1-chloro-4-diethoxyphosphoryl-2,3-dimethylbut-2-ene
CID 14111810

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The IUPAC name of 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide (CID 23280295) is 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide.
What is the SMILES notation for 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The canonical SMILES for 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide is CC1=C(C)CP(=O)(OC(C)CCCl)C1.
What is the InChIKey of 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
The InChIKey is YCPNQRAJEAYMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClO2P/c1-8-6-14(12,7-9(8)2)13-10(3)4-5-11/h10H,4-7H2,1-3H3.
What are the key properties of 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide?
1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide has a molecular weight of 236.68 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutan-2-yloxy)-3,4-dimethyl-2,5-dihydro-1λ5-phosphole 1-oxide is sourced from PubChem (CID 23280295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).