[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

C30H47F3O3 — CID 10006637

IUPAC[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)CC2
InChIInChI=1S/C30H47F3O3/c1-20(13-9-15-22(3)30(31,32)33)11-8-12-21(2)14-10-17-29(7)18-16-26-19-27(35-25(6)34)23(4)24(5)28(26)36-29/h19-22H,8-18H2,1-7H3
InChIKeyMOTLOFQMMQTEDS-UHFFFAOYSA-N
MW512.70 g/mol
LogP9.29
Rot. Bonds13

About [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 10006637) has the molecular formula C30H47F3O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
PubChem CID10006637
Molecular FormulaC30H47F3O3
Molecular Weight512.70 g/mol
Exact Mass512.35
IUPAC Name[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1cc2c(c(C)c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)CC2
InChIInChI=1S/C30H47F3O3/c1-20(13-9-15-22(3)30(31,32)33)11-8-12-21(2)14-10-17-29(7)18-16-26-19-27(35-25(6)34)23(4)24(5)28(26)36-29/h19-22H,8-18H2,1-7H3
InChIKeyMOTLOFQMMQTEDS-UHFFFAOYSA-N
XLogP9.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (CID 10006637) is [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1cc2c(c(C)c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)CC2.
What is the InChIKey of [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is MOTLOFQMMQTEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F3O3/c1-20(13-9-15-22(3)30(31,32)33)11-8-12-21(2)14-10-17-29(7)18-16-26-19-27(35-25(6)34)23(4)24(5)28(26)36-29/h19-22H,8-18H2,1-7H3.
What are the key properties of [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?
[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 512.70 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 10006637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).