decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

C39H68O6 — CID 66664845

About decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol

decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol (PubChem CID 66664845) has the molecular formula C39H68O6 and a molecular weight of 632.97 g/mol. Its IUPAC name is decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
• PubChem CID: 66664845
• Molecular Formula: C39H68O6
• Molecular Weight: 632.97 g/mol
• Exact Mass: 632.50
• IUPAC Name: decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
• SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.O=C(O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C29H50O2.C10H18O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h20-22,30H,9-19H2,1-8H3;1-8H2,(H,11,12)(H,13,14)/t21-,22-,29-;/m1./s1
• InChIKey: NYOZGTJWZVUJAC-WTCAIEHQSA-N
• XLogP: 11.12
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.97
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?

The IUPAC name of decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol (CID 66664845) is decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol.

What is the SMILES notation for decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?

The canonical SMILES for decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.O=C(O)CCCCCCCCC(=O)O.

What is the InChIKey of decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?

The InChIKey is NYOZGTJWZVUJAC-WTCAIEHQSA-N. The full InChI is InChI=1S/C29H50O2.C10H18O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h20-22,30H,9-19H2,1-8H3;1-8H2,(H,11,12)(H,13,14)/t21-,22-,29-;/m1./s1.

What are the key properties of decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol?

decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol has a molecular weight of 632.97 g/mol, XLogP of 11.12, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 66664845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).