2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide

C18H23O3P — CID 126491615

IUPAC2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide
SMILESCCOP1(=O)Oc2cc(C3C=C(C)C=CC3)ccc2C1(C)C
InChIInChI=1S/C18H23O3P/c1-5-20-22(19)18(3,4)16-10-9-15(12-17(16)21-22)14-8-6-7-13(2)11-14/h6-7,9-12,14H,5,8H2,1-4H3
InChIKeyGPUJCCURTBSFID-UHFFFAOYSA-N
MW318.35 g/mol
LogP5.53
Rot. Bonds3

About 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide

2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide (PubChem CID 126491615) has the molecular formula C18H23O3P and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide.

Molecular Properties

Compound Name2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide
PubChem CID126491615
Molecular FormulaC18H23O3P
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide
SMILESCCOP1(=O)Oc2cc(C3C=C(C)C=CC3)ccc2C1(C)C
InChIInChI=1S/C18H23O3P/c1-5-20-22(19)18(3,4)16-10-9-15(12-17(16)21-22)14-8-6-7-13(2)11-14/h6-7,9-12,14H,5,8H2,1-4H3
InChIKeyGPUJCCURTBSFID-UHFFFAOYSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide with MolForge

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Related Compounds

7-bromo-3-ethoxy-4,4-dimethyl-3-oxo-2,3λ5-benzoxaphosphinin-1-one
CID 142732398
2-ethoxyspiro[1,2λ5-benzoxaphosphole-3,1'-cyclopentane] 2-oxide
CID 118489487
6-(3-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydroquinoline
CID 90774694
diethyl (3aR,7R)-7-phenyl-3,3a,6,7-tetrahydro-1H-azulene-2,2-dicarboxylate
CID 135068981
4-(3-methylcyclohexa-2,4-dien-1-yl)dibenzofuran
CID 142397321
2-methyl-4-[3-[3-methyl-4-(2-methylphenyl)phenyl]cyclohexa-1,5-dien-1-yl]-1-(2-methylphenyl)benzene
CID 144640514
2-[(2-methyl-3H-furan-2-yl)methoxy]-1,3,2λ5-benzodioxaphosphole 2-oxide
CID 67780766
2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163689498
(3-phenylcyclohexa-1,5-dien-1-yl)benzene
CID 23170334
6-methoxy-2-methylcyclohexa-1,3-diene;hydrochloride
CID 144964238
2-(1-ethoxyethyl)-1,3,2lambda5-benzodioxaphosphole 2-oxide
CID 13270396
ethyl 3-(4-oxochromen-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 69371018

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide?
The IUPAC name of 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide (CID 126491615) is 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide.
What is the SMILES notation for 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide?
The canonical SMILES for 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide is CCOP1(=O)Oc2cc(C3C=C(C)C=CC3)ccc2C1(C)C.
What is the InChIKey of 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide?
The InChIKey is GPUJCCURTBSFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O3P/c1-5-20-22(19)18(3,4)16-10-9-15(12-17(16)21-22)14-8-6-7-13(2)11-14/h6-7,9-12,14H,5,8H2,1-4H3.
What are the key properties of 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide?
2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide has a molecular weight of 318.35 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,3-dimethyl-6-(3-methylcyclohexa-2,4-dien-1-yl)-1,2λ5-benzoxaphosphole 2-oxide is sourced from PubChem (CID 126491615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).