2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid

C24H41O5P — CID 66749918

IUPAC2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid
SMILESCCCCCCCCCC1(C)CCc2cc(OC(CCC)CP(=O)(O)O)ccc2O1
InChIInChI=1S/C24H41O5P/c1-4-6-7-8-9-10-11-16-24(3)17-15-20-18-21(13-14-23(20)29-24)28-22(12-5-2)19-30(25,26)27/h13-14,18,22H,4-12,15-17,19H2,1-3H3,(H2,25,26,27)
InChIKeyRDNRUNGOBIBUMF-UHFFFAOYSA-N
MW440.56 g/mol
LogP6.64
Rot. Bonds14

About 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid

2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid (PubChem CID 66749918) has the molecular formula C24H41O5P and a molecular weight of 440.56 g/mol. Its IUPAC name is 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid
PubChem CID66749918
Molecular FormulaC24H41O5P
Molecular Weight440.56 g/mol
Exact Mass440.27
IUPAC Name2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid
SMILESCCCCCCCCCC1(C)CCc2cc(OC(CCC)CP(=O)(O)O)ccc2O1
InChIInChI=1S/C24H41O5P/c1-4-6-7-8-9-10-11-16-24(3)17-15-20-18-21(13-14-23(20)29-24)28-22(12-5-2)19-30(25,26)27/h13-14,18,22H,4-12,15-17,19H2,1-3H3,(H2,25,26,27)
InChIKeyRDNRUNGOBIBUMF-UHFFFAOYSA-N
XLogP6.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid?
The IUPAC name of 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid (CID 66749918) is 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid.
What is the SMILES notation for 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid?
The canonical SMILES for 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid is CCCCCCCCCC1(C)CCc2cc(OC(CCC)CP(=O)(O)O)ccc2O1.
What is the InChIKey of 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid?
The InChIKey is RDNRUNGOBIBUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41O5P/c1-4-6-7-8-9-10-11-16-24(3)17-15-20-18-21(13-14-23(20)29-24)28-22(12-5-2)19-30(25,26)27/h13-14,18,22H,4-12,15-17,19H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid?
2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid has a molecular weight of 440.56 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid is sourced from PubChem (CID 66749918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).