[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid

C22H35O5P — CID 46946827

IUPAC[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
SMILESCC(C)CCCC(C)C/C=C/C1(C)CCc2cc(OCP(=O)(O)O)ccc2O1
InChIInChI=1S/C22H35O5P/c1-17(2)7-5-8-18(3)9-6-13-22(4)14-12-19-15-20(10-11-21(19)27-22)26-16-28(23,24)25/h6,10-11,13,15,17-18H,5,7-9,12,14,16H2,1-4H3,(H2,23,24,25)/b13-6+
InChIKeyOZPAYCMCMAARAQ-AWNIVKPZSA-N
MW410.49 g/mol
LogP5.69
Rot. Bonds10

About [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid

[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid (PubChem CID 46946827) has the molecular formula C22H35O5P and a molecular weight of 410.49 g/mol. Its IUPAC name is [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
PubChem CID46946827
Molecular FormulaC22H35O5P
Molecular Weight410.49 g/mol
Exact Mass410.22
IUPAC Name[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
SMILESCC(C)CCCC(C)C/C=C/C1(C)CCc2cc(OCP(=O)(O)O)ccc2O1
InChIInChI=1S/C22H35O5P/c1-17(2)7-5-8-18(3)9-6-13-22(4)14-12-19-15-20(10-11-21(19)27-22)26-16-28(23,24)25/h6,10-11,13,15,17-18H,5,7-9,12,14,16H2,1-4H3,(H2,23,24,25)/b13-6+
InChIKeyOZPAYCMCMAARAQ-AWNIVKPZSA-N
XLogP5.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.49
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid?
The IUPAC name of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid (CID 46946827) is [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid.
What is the SMILES notation for [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid?
The canonical SMILES for [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid is CC(C)CCCC(C)C/C=C/C1(C)CCc2cc(OCP(=O)(O)O)ccc2O1.
What is the InChIKey of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid?
The InChIKey is OZPAYCMCMAARAQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H35O5P/c1-17(2)7-5-8-18(3)9-6-13-22(4)14-12-19-15-20(10-11-21(19)27-22)26-16-28(23,24)25/h6,10-11,13,15,17-18H,5,7-9,12,14,16H2,1-4H3,(H2,23,24,25)/b13-6+.
What are the key properties of [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid?
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid has a molecular weight of 410.49 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid is sourced from PubChem (CID 46946827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).