4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide

C11H16ClO3P — CID 123176632

IUPAC4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC=C(C=C(Cl)C=CC)C1CCOP(C)(=O)O1
InChIInChI=1S/C11H16ClO3P/c1-4-5-10(12)8-9(2)11-6-7-14-16(3,13)15-11/h4-5,8,11H,2,6-7H2,1,3H3
InChIKeyRAJYDZHGRMYMGW-UHFFFAOYSA-N
MW262.67 g/mol
LogP3.87
Rot. Bonds3

About 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide

4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 123176632) has the molecular formula C11H16ClO3P and a molecular weight of 262.67 g/mol. Its IUPAC name is 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID123176632
Molecular FormulaC11H16ClO3P
Molecular Weight262.67 g/mol
Exact Mass262.05
IUPAC Name4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESC=C(C=C(Cl)C=CC)C1CCOP(C)(=O)O1
InChIInChI=1S/C11H16ClO3P/c1-4-5-10(12)8-9(2)11-6-7-14-16(3,13)15-11/h4-5,8,11H,2,6-7H2,1,3H3
InChIKeyRAJYDZHGRMYMGW-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 123176632) is 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide is C=C(C=C(Cl)C=CC)C1CCOP(C)(=O)O1.
What is the InChIKey of 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is RAJYDZHGRMYMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO3P/c1-4-5-10(12)8-9(2)11-6-7-14-16(3,13)15-11/h4-5,8,11H,2,6-7H2,1,3H3.
What are the key properties of 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide?
4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 262.67 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorohepta-1,3,5-trien-2-yl)-2-methyl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 123176632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).