3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene

C9H15O3P — CID 12512930

IUPAC3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene
SMILESC=CC(=C=C(C)C)P(=O)(OC)OC
InChIInChI=1S/C9H15O3P/c1-6-9(7-8(2)3)13(10,11-4)12-5/h6H,1H2,2-5H3
InChIKeyWSBNSBKNWZQDEW-UHFFFAOYSA-N
MW202.19 g/mol
LogP3.11
Rot. Bonds4

About 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene

3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene (PubChem CID 12512930) has the molecular formula C9H15O3P and a molecular weight of 202.19 g/mol. Its IUPAC name is 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene.

Molecular Properties

Compound Name3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene
PubChem CID12512930
Molecular FormulaC9H15O3P
Molecular Weight202.19 g/mol
Exact Mass202.08
IUPAC Name3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene
SMILESC=CC(=C=C(C)C)P(=O)(OC)OC
InChIInChI=1S/C9H15O3P/c1-6-9(7-8(2)3)13(10,11-4)12-5/h6H,1H2,2-5H3
InChIKeyWSBNSBKNWZQDEW-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 53.11
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 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene?
The IUPAC name of 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene (CID 12512930) is 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene.
What is the SMILES notation for 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene?
The canonical SMILES for 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene is C=CC(=C=C(C)C)P(=O)(OC)OC.
What is the InChIKey of 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene?
The InChIKey is WSBNSBKNWZQDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O3P/c1-6-9(7-8(2)3)13(10,11-4)12-5/h6H,1H2,2-5H3.
What are the key properties of 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene?
3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene has a molecular weight of 202.19 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryl-5-methylhexa-1,3,4-triene is sourced from PubChem (CID 12512930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).