2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate

C36H64O3 — CID 144728153

About 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate

2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate (PubChem CID 144728153) has the molecular formula C36H64O3 and a molecular weight of 544.91 g/mol. Its IUPAC name is 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate.

Molecular Properties

• Compound Name: 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate
• PubChem CID: 144728153
• Molecular Formula: C36H64O3
• Molecular Weight: 544.91 g/mol
• Exact Mass: 544.49
• IUPAC Name: 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate
• SMILES: CC(C)C(C)(C)C.Cc1cc2c(c(C)c1OC=O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C29H48O3.C7H16/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-25(6)28(31-20-30)24(5)19-27(26)32-29;1-6(2)7(3,4)5/h19-23H,8-18H2,1-7H3;6H,1-5H3
• InChIKey: YVMAMCVKFCGFDJ-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.91
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate?

The IUPAC name of 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate (CID 144728153) is 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate.

What is the SMILES notation for 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate?

The canonical SMILES for 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate is CC(C)C(C)(C)C.Cc1cc2c(c(C)c1OC=O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

What is the InChIKey of 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate?

The InChIKey is YVMAMCVKFCGFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3.C7H16/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-25(6)28(31-20-30)24(5)19-27(26)32-29;1-6(2)7(3,4)5/h19-23H,8-18H2,1-7H3;6H,1-5H3.

What are the key properties of 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate?

2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate has a molecular weight of 544.91 g/mol, XLogP of 11.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3-trimethylbutane;[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] formate is sourced from PubChem (CID 144728153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).