(E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid

C10H17O6P — CID 59558908

IUPAC(E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid
SMILESCOP(=O)(CC(=O)CCC/C=C/C(=O)O)OC
InChIInChI=1S/C10H17O6P/c1-15-17(14,16-2)8-9(11)6-4-3-5-7-10(12)13/h5,7H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyXQDORYYOKFICEQ-FNORWQNLSA-N
MW264.21 g/mol
LogP1.85
Rot. Bonds9

About (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid

(E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid (PubChem CID 59558908) has the molecular formula C10H17O6P and a molecular weight of 264.21 g/mol. Its IUPAC name is (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid
PubChem CID59558908
Molecular FormulaC10H17O6P
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name(E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid
SMILESCOP(=O)(CC(=O)CCC/C=C/C(=O)O)OC
InChIInChI=1S/C10H17O6P/c1-15-17(14,16-2)8-9(11)6-4-3-5-7-10(12)13/h5,7H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyXQDORYYOKFICEQ-FNORWQNLSA-N
XLogP1.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-dimethoxyphosphoryloct-6-en-2-one
CID 71578686
1-dimethoxyphosphoryloct-7-en-2-one
CID 15283785
1-dimethoxyphosphoryl-6-methylheptan-2-one
CID 15223968
(E)-12-methoxydodec-2-enoic acid
CID 6473877
1-dimethoxyphosphoryl-6-ethoxyhexan-2-one
CID 54140038
10-methoxy-10-oxodec-2-enoic acid
CID 163011459
1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
CID 121271648
(Z)-oct-2-enoic acid
CID 5282713
CID 158204021
CID 158204021
methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate
CID 10868711
(Z)-undec-2-enedioic acid
CID 59435158
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858

Frequently Asked Questions

What is the IUPAC name of (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid?
The IUPAC name of (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid (CID 59558908) is (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid.
What is the SMILES notation for (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid?
The canonical SMILES for (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid is COP(=O)(CC(=O)CCC/C=C/C(=O)O)OC.
What is the InChIKey of (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid?
The InChIKey is XQDORYYOKFICEQ-FNORWQNLSA-N. The full InChI is InChI=1S/C10H17O6P/c1-15-17(14,16-2)8-9(11)6-4-3-5-7-10(12)13/h5,7H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+.
What are the key properties of (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid?
(E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid has a molecular weight of 264.21 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-dimethoxyphosphoryl-7-oxooct-2-enoic acid is sourced from PubChem (CID 59558908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).