2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one

C10H17O4P — CID 134874733

IUPAC2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one
SMILESCOP(=O)(OC)C(=C=O)CCC=C(C)C
InChIInChI=1S/C10H17O4P/c1-9(2)6-5-7-10(8-11)15(12,13-3)14-4/h6H,5,7H2,1-4H3
InChIKeyBIANGSXVNQGARQ-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.93
Rot. Bonds6

About 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one

2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one (PubChem CID 134874733) has the molecular formula C10H17O4P and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one
PubChem CID134874733
Molecular FormulaC10H17O4P
Molecular Weight232.22 g/mol
Exact Mass232.09
IUPAC Name2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one
SMILESCOP(=O)(OC)C(=C=O)CCC=C(C)C
InChIInChI=1S/C10H17O4P/c1-9(2)6-5-7-10(8-11)15(12,13-3)14-4/h6H,5,7H2,1-4H3
InChIKeyBIANGSXVNQGARQ-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Dimethoxyphosphoryl-6-methylhept-5-en-2-one
CID 13267135
(E)-4-diethoxyphosphoryloct-4-ene
CID 12160036
ethoxy-[(E)-oct-4-en-4-yl]-oxophosphanium
CID 11287176
(Z)-1-diethoxyphosphoryl-4-methylhex-3-ene
CID 13165582
Tetramethyl (4-methylcyclohexa-1,4-diene-1,2-diyl)bisphosphonate
CID 15496483
(Z)-3-diethoxyphosphorylhex-2-ene
CID 101401799
Diethyl (2e)-3,7-dimethyl-1-oxo-2,6-octadienyl-phosphonate
CID 129768805
Dimethyl (2e,6e)-3,7,11-trimethyl-1-oxo-2,6,10-dodecatrienylphosphonate
CID 129768905
(E)-4-diethoxyphosphoryl-6-methylhept-4-en-2-one
CID 101715088
5-Diethoxyphosphoryl-2-methylpent-2-ene
CID 11195358
Diethyl P-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]phosphonate
CID 11335218
diethyl (2E)-3,7-dimethyl-2,6-octdienylphosphonate
CID 11780739

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one?
The IUPAC name of 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one (CID 134874733) is 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one.
What is the SMILES notation for 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one?
The canonical SMILES for 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one is COP(=O)(OC)C(=C=O)CCC=C(C)C.
What is the InChIKey of 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one?
The InChIKey is BIANGSXVNQGARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O4P/c1-9(2)6-5-7-10(8-11)15(12,13-3)14-4/h6H,5,7H2,1-4H3.
What are the key properties of 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one?
2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one has a molecular weight of 232.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-6-methylhepta-1,5-dien-1-one is sourced from PubChem (CID 134874733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).