(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid

C12H19O3P — CID 143340055

IUPAC(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid
SMILESCCC1=C(C)CC=C(OCP(O)O)C=C1C
InChIInChI=1S/C12H19O3P/c1-4-12-9(2)5-6-11(7-10(12)3)15-8-16(13)14/h6-7,13-14H,4-5,8H2,1-3H3
InChIKeyFHOKGPCOBRMBRH-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.22
Rot. Bonds4

About (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid

(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid (PubChem CID 143340055) has the molecular formula C12H19O3P and a molecular weight of 242.25 g/mol. Its IUPAC name is (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid.

Molecular Properties

Compound Name(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid
PubChem CID143340055
Molecular FormulaC12H19O3P
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid
SMILESCCC1=C(C)CC=C(OCP(O)O)C=C1C
InChIInChI=1S/C12H19O3P/c1-4-12-9(2)5-6-11(7-10(12)3)15-8-16(13)14/h6-7,13-14H,4-5,8H2,1-3H3
InChIKeyFHOKGPCOBRMBRH-UHFFFAOYSA-N
XLogP3.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid?
The IUPAC name of (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid (CID 143340055) is (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid.
What is the SMILES notation for (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid?
The canonical SMILES for (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid is CCC1=C(C)CC=C(OCP(O)O)C=C1C.
What is the InChIKey of (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid?
The InChIKey is FHOKGPCOBRMBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3P/c1-4-12-9(2)5-6-11(7-10(12)3)15-8-16(13)14/h6-7,13-14H,4-5,8H2,1-3H3.
What are the key properties of (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid?
(5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid has a molecular weight of 242.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4,6-dimethylcyclohepta-1,4,6-trien-1-yl)oxymethylphosphonous acid is sourced from PubChem (CID 143340055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).