(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene

C12H21O4P — CID 12890473

IUPAC(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene
SMILESC=CCOC(=C(C)C)/C(=C\C)P(=O)(OC)OC
InChIInChI=1S/C12H21O4P/c1-7-9-16-12(10(3)4)11(8-2)17(13,14-5)15-6/h7-8H,1,9H2,2-6H3/b11-8+
InChIKeyRLRMSBPLUNFGKG-DHZHZOJOSA-N
MW260.27 g/mol
LogP3.87
Rot. Bonds7

About (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene

(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene (PubChem CID 12890473) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene.

Molecular Properties

Compound Name(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene
PubChem CID12890473
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene
SMILESC=CCOC(=C(C)C)/C(=C\C)P(=O)(OC)OC
InChIInChI=1S/C12H21O4P/c1-7-9-16-12(10(3)4)11(8-2)17(13,14-5)15-6/h7-8H,1,9H2,2-6H3/b11-8+
InChIKeyRLRMSBPLUNFGKG-DHZHZOJOSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene?
The IUPAC name of (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene (CID 12890473) is (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene.
What is the SMILES notation for (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene?
The canonical SMILES for (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene is C=CCOC(=C(C)C)/C(=C\C)P(=O)(OC)OC.
What is the InChIKey of (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene?
The InChIKey is RLRMSBPLUNFGKG-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H21O4P/c1-7-9-16-12(10(3)4)11(8-2)17(13,14-5)15-6/h7-8H,1,9H2,2-6H3/b11-8+.
What are the key properties of (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene?
(4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene has a molecular weight of 260.27 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-dimethoxyphosphoryl-2-methyl-3-prop-2-enoxyhexa-2,4-diene is sourced from PubChem (CID 12890473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).