[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate

C26H42O4 — CID 19900615

IUPAC[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
SMILESCC(C)CCCC(C)CCCC(C)CCCC1CCc2cc(OC(=O)O)ccc2O1
InChIInChI=1S/C26H42O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-23-15-14-22-18-24(30-26(27)28)16-17-25(22)29-23/h16-21,23H,5-15H2,1-4H3,(H,27,28)
InChIKeyVMEVLFFORIHOIY-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.88
Rot. Bonds13

About [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate

[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate (PubChem CID 19900615) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
PubChem CID19900615
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate
SMILESCC(C)CCCC(C)CCCC(C)CCCC1CCc2cc(OC(=O)O)ccc2O1
InChIInChI=1S/C26H42O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-23-15-14-22-18-24(30-26(27)28)16-17-25(22)29-23/h16-21,23H,5-15H2,1-4H3,(H,27,28)
InChIKeyVMEVLFFORIHOIY-UHFFFAOYSA-N
XLogP7.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?
The IUPAC name of [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate (CID 19900615) is [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate.
What is the SMILES notation for [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?
The canonical SMILES for [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate is CC(C)CCCC(C)CCCC(C)CCCC1CCc2cc(OC(=O)O)ccc2O1.
What is the InChIKey of [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?
The InChIKey is VMEVLFFORIHOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-23-15-14-22-18-24(30-26(27)28)16-17-25(22)29-23/h16-21,23H,5-15H2,1-4H3,(H,27,28).
What are the key properties of [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate?
[2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate has a molecular weight of 418.62 g/mol, XLogP of 7.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl] hydrogen carbonate is sourced from PubChem (CID 19900615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).