1-dimethoxyphosphorylcyclohepta-1,3-diene

C9H15O3P — CID 14784186

IUPAC1-dimethoxyphosphorylcyclohepta-1,3-diene
SMILESCOP(=O)(OC)C1=CC=CCCC1
InChIInChI=1S/C9H15O3P/c1-11-13(10,12-2)9-7-5-3-4-6-8-9/h3,5,7H,4,6,8H2,1-2H3
InChIKeyBCOPTLPKAUGUJU-UHFFFAOYSA-N
MW202.19 g/mol
LogP3.10
Rot. Bonds3

About 1-dimethoxyphosphorylcyclohepta-1,3-diene

1-dimethoxyphosphorylcyclohepta-1,3-diene (PubChem CID 14784186) has the molecular formula C9H15O3P and a molecular weight of 202.19 g/mol. Its IUPAC name is 1-dimethoxyphosphorylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-dimethoxyphosphorylcyclohepta-1,3-diene
PubChem CID14784186
Molecular FormulaC9H15O3P
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name1-dimethoxyphosphorylcyclohepta-1,3-diene
SMILESCOP(=O)(OC)C1=CC=CCCC1
InChIInChI=1S/C9H15O3P/c1-11-13(10,12-2)9-7-5-3-4-6-8-9/h3,5,7H,4,6,8H2,1-2H3
InChIKeyBCOPTLPKAUGUJU-UHFFFAOYSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienyl]phosphinic acid
CID 90684381
(2E,4E)-1-diethoxyphosphorylnona-2,4-diene
CID 11043502
(2E,4E)-3-diethoxyphosphoryldeca-2,4-diene
CID 11219558
(2Z,4Z)-3-diethoxyphosphoryldeca-2,4-diene
CID 101371523
(2E,4E,6E)-1-dimethoxyphosphoryl-3,7,11-trimethyldodeca-2,4,6,10-tetraene
CID 9861568
7-Dimethoxyphosphorylcyclohepta-1,3,5-triene
CID 13683623
7-Diethoxyphosphoryltrideca-1,3,7-triene
CID 54286894
Cyclohepta-2,4,6-trien-1-ylidene-hydroxy-dimethoxy-lambda5-phosphane
CID 56627965
[(3E)-octa-1,3-dien-4-yl]phosphonic acid
CID 88784473
1-Diethoxyphosphorylcyclopenta-1,3-diene
CID 89073470
10-Diethoxyphosphoryldodeca-1,3,5,7-tetraene
CID 123597573
4-Dimethoxyphosphorylcyclohexene
CID 140270617

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylcyclohepta-1,3-diene?
The IUPAC name of 1-dimethoxyphosphorylcyclohepta-1,3-diene (CID 14784186) is 1-dimethoxyphosphorylcyclohepta-1,3-diene.
What is the SMILES notation for 1-dimethoxyphosphorylcyclohepta-1,3-diene?
The canonical SMILES for 1-dimethoxyphosphorylcyclohepta-1,3-diene is COP(=O)(OC)C1=CC=CCCC1.
What is the InChIKey of 1-dimethoxyphosphorylcyclohepta-1,3-diene?
The InChIKey is BCOPTLPKAUGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3P/c1-11-13(10,12-2)9-7-5-3-4-6-8-9/h3,5,7H,4,6,8H2,1-2H3.
What are the key properties of 1-dimethoxyphosphorylcyclohepta-1,3-diene?
1-dimethoxyphosphorylcyclohepta-1,3-diene has a molecular weight of 202.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylcyclohepta-1,3-diene is sourced from PubChem (CID 14784186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).