2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid

C25H41O5P — CID 66750322

IUPAC2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid
SMILESCCCCCCCC=CC1(C)CCc2cc(OC(CCCC)CP(=O)(O)O)ccc2O1
InChIInChI=1S/C25H41O5P/c1-4-6-8-9-10-11-12-17-25(3)18-16-21-19-22(14-15-24(21)30-25)29-23(13-7-5-2)20-31(26,27)28/h12,14-15,17,19,23H,4-11,13,16,18,20H2,1-3H3,(H2,26,27,28)
InChIKeyXTEAXPRBRSLVDI-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.80
Rot. Bonds14

About 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid

2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid (PubChem CID 66750322) has the molecular formula C25H41O5P and a molecular weight of 452.57 g/mol. Its IUPAC name is 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid.

Molecular Properties

Compound Name2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid
PubChem CID66750322
Molecular FormulaC25H41O5P
Molecular Weight452.57 g/mol
Exact Mass452.27
IUPAC Name2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid
SMILESCCCCCCCC=CC1(C)CCc2cc(OC(CCCC)CP(=O)(O)O)ccc2O1
InChIInChI=1S/C25H41O5P/c1-4-6-8-9-10-11-12-17-25(3)18-16-21-19-22(14-15-24(21)30-25)29-23(13-7-5-2)20-31(26,27)28/h12,14-15,17,19,23H,4-11,13,16,18,20H2,1-3H3,(H2,26,27,28)
InChIKeyXTEAXPRBRSLVDI-UHFFFAOYSA-N
XLogP6.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]pentylphosphonic acid
CID 66749918
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
CID 75274364
2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 66753073
8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
CID 66752714
5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 66752084
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
CID 46946827
1-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]butane-1-sulfonic acid
CID 87134645
4-[[2-(4,8-dimethylnon-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]butanoic acid
CID 66750244
2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 70836812
heptadeca-14,16-dien-7-yl acetate
CID 145415265
octadeca-15,17-dien-6-yl acetate
CID 54472757

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid?
The IUPAC name of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid (CID 66750322) is 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid.
What is the SMILES notation for 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid?
The canonical SMILES for 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid is CCCCCCCC=CC1(C)CCc2cc(OC(CCCC)CP(=O)(O)O)ccc2O1.
What is the InChIKey of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid?
The InChIKey is XTEAXPRBRSLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41O5P/c1-4-6-8-9-10-11-12-17-25(3)18-16-21-19-22(14-15-24(21)30-25)29-23(13-7-5-2)20-31(26,27)28/h12,14-15,17,19,23H,4-11,13,16,18,20H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid?
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid has a molecular weight of 452.57 g/mol, XLogP of 6.80, 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-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]hexylphosphonic acid is sourced from PubChem (CID 66750322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).