2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C27H46O2 — CID 586537

IUPAC2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3
InChIKeyGZIFEOYASATJEH-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.22
Rot. Bonds12

About 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 586537) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID586537
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3
InChIKeyGZIFEOYASATJEH-UHFFFAOYSA-N
XLogP8.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 586537) is 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is GZIFEOYASATJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3.
What are the key properties of 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 402.66 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 586537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).