2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid

C29H51O5P — CID 66750239

IUPAC2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid
SMILESCCCC(CP(=O)(O)O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H51O5P/c1-9-12-25(19-35(30,31)32)33-27-22(5)23(6)28-26(24(27)7)16-18-29(8,34-28)17-11-15-21(4)14-10-13-20(2)3/h20-21,25H,9-19H2,1-8H3,(H2,30,31,32)
InChIKeyRDNWSMIXOVWYRU-UHFFFAOYSA-N
MW510.70 g/mol
LogP8.05
Rot. Bonds14

About 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid

2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid (PubChem CID 66750239) has the molecular formula C29H51O5P and a molecular weight of 510.70 g/mol. Its IUPAC name is 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid.

Molecular Properties

Compound Name2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid
PubChem CID66750239
Molecular FormulaC29H51O5P
Molecular Weight510.70 g/mol
Exact Mass510.35
IUPAC Name2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid
SMILESCCCC(CP(=O)(O)O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H51O5P/c1-9-12-25(19-35(30,31)32)33-27-22(5)23(6)28-26(24(27)7)16-18-29(8,34-28)17-11-15-21(4)14-10-13-20(2)3/h20-21,25H,9-19H2,1-8H3,(H2,30,31,32)
InChIKeyRDNWSMIXOVWYRU-UHFFFAOYSA-N
XLogP8.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid with MolForge

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Related Compounds

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 53468605
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
6-(difluoromethoxy)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene;methane;6-methoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene
CID 158624941
ethane;[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2-dimethylpentanoate
CID 155713428
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
2-[2-[2-[hydroxy(propan-2-yloxy)phosphoryl]oxyethoxy]ethoxy]ethyl [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] hydrogen phosphate
CID 157061822

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid?
The IUPAC name of 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid (CID 66750239) is 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid.
What is the SMILES notation for 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid?
The canonical SMILES for 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid is CCCC(CP(=O)(O)O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid?
The InChIKey is RDNWSMIXOVWYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51O5P/c1-9-12-25(19-35(30,31)32)33-27-22(5)23(6)28-26(24(27)7)16-18-29(8,34-28)17-11-15-21(4)14-10-13-20(2)3/h20-21,25H,9-19H2,1-8H3,(H2,30,31,32).
What are the key properties of 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid?
2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid has a molecular weight of 510.70 g/mol, XLogP of 8.05, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,8-dimethylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentylphosphonic acid is sourced from PubChem (CID 66750239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).