2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene

C12H19O2P — CID 67134712

IUPAC2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C(C)=C(P(C)(=O)OCC)C=CC1C
InChIInChI=1S/C12H19O2P/c1-6-14-15(5,13)12-8-7-9(2)10(3)11(12)4/h7-9H,3,6H2,1-2,4-5H3
InChIKeyTUTMALOQTQCFRU-UHFFFAOYSA-N
MW226.26 g/mol
LogP3.97
Rot. Bonds3

About 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene

2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene (PubChem CID 67134712) has the molecular formula C12H19O2P and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene
PubChem CID67134712
Molecular FormulaC12H19O2P
Molecular Weight226.26 g/mol
Exact Mass226.11
IUPAC Name2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene
SMILESC=C1C(C)=C(P(C)(=O)OCC)C=CC1C
InChIInChI=1S/C12H19O2P/c1-6-14-15(5,13)12-8-7-9(2)10(3)11(12)4/h7-9H,3,6H2,1-2,4-5H3
InChIKeyTUTMALOQTQCFRU-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,3E)-1-diethoxyphosphoryl-4,8-dimethylnona-1,3,7-triene
CID 11266150
(1E,4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,4,6,10-tetraene
CID 89272554
Dibutyl 2-methyl-3-cyclohexenylphosphonate
CID 129813652
Diethyl 2-methyl-3-cyclohexenylphosphonate
CID 129813730
(3E)-3-diethoxyphosphoryl-4,5-dimethylhexa-1,3-diene
CID 134917811
(4R,6Z)-6-[diethoxyphosphoryl(fluoro)methylidene]-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11120179
(5E)-5-[diethoxyphosphoryl(fluoro)methylidene]cyclohexa-1,3-diene
CID 177603753
5,5-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 10937483
4,4-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 11079109
3-(Diethoxyphosphorylmethyl)cyclohexene
CID 14967988
(4E,6E)-1-diethoxyphosphoryl-3,7,11-trimethyldodeca-1,2,4,6,10-pentaene
CID 9949744
1-[(E)-2-diethoxyphosphoryl-vinyl]-cyclohexene
CID 11356967

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene?
The IUPAC name of 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene (CID 67134712) is 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene is C=C1C(C)=C(P(C)(=O)OCC)C=CC1C.
What is the InChIKey of 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene?
The InChIKey is TUTMALOQTQCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2P/c1-6-14-15(5,13)12-8-7-9(2)10(3)11(12)4/h7-9H,3,6H2,1-2,4-5H3.
What are the key properties of 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene?
2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene has a molecular weight of 226.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(methyl)phosphoryl]-1,5-dimethyl-6-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 67134712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).