disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate

C26H43Na2O5P — CID 66561808

IUPACdisodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(OP(=O)([O-])[O-])ccc2O1.[Na+].[Na+]
InChIInChI=1S/C26H45O5P.2Na/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(31-32(27,28)29)14-15-25(23)30-26;;/h14-15,19-22H,6-13,16-18H2,1-5H3,(H2,27,28,29);;/q;2*+1/p-2
InChIKeyMUIIEMOLBHSBEL-UHFFFAOYSA-L
MW512.58 g/mol
LogP0.42
Rot. Bonds14

About disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate

disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate (PubChem CID 66561808) has the molecular formula C26H43Na2O5P and a molecular weight of 512.58 g/mol. Its IUPAC name is disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate.

Molecular Properties

Compound Namedisodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
PubChem CID66561808
Molecular FormulaC26H43Na2O5P
Molecular Weight512.58 g/mol
Exact Mass512.26
IUPAC Namedisodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(OP(=O)([O-])[O-])ccc2O1.[Na+].[Na+]
InChIInChI=1S/C26H45O5P.2Na/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(31-32(27,28)29)14-15-25(23)30-26;;/h14-15,19-22H,6-13,16-18H2,1-5H3,(H2,27,28,29);;/q;2*+1/p-2
InChIKeyMUIIEMOLBHSBEL-UHFFFAOYSA-L
XLogP0.42
TPSA81.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-amino-3-hydroxybenzoate
CID 11432441
[2-methyl-2-(4,8,12-trimethyltridecyl)-3H-1-benzofuran-5-yl] acetate
CID 90035908
7-tert-butyl-2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-ol
CID 91744212
sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
CID 53468605
5-(4,8-dimethylnonyl)-5-methyloxolan-2-one
CID 567139
phosphoric acid;(2R)-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174558710
CID 101027078
CID 101027078
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethylphosphonic acid
CID 46946827
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
[2-[(E)-4,8-dimethylnon-1-enyl]-2-methyl-3,4-dihydrochromen-6-yl]oxymethanesulfonic acid
CID 46946828

Frequently Asked Questions

What is the IUPAC name of disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?
The IUPAC name of disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate (CID 66561808) is disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate.
What is the SMILES notation for disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?
The canonical SMILES for disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate is CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2cc(OP(=O)([O-])[O-])ccc2O1.[Na+].[Na+].
What is the InChIKey of disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?
The InChIKey is MUIIEMOLBHSBEL-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H45O5P.2Na/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(31-32(27,28)29)14-15-25(23)30-26;;/h14-15,19-22H,6-13,16-18H2,1-5H3,(H2,27,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?
disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate has a molecular weight of 512.58 g/mol, XLogP of 0.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate is sourced from PubChem (CID 66561808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).