3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid

C31H52O4 — CID 100958631

About 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid

3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid (PubChem CID 100958631) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid
• PubChem CID: 100958631
• Molecular Formula: C31H52O4
• Molecular Weight: 488.75 g/mol
• Exact Mass: 488.39
• IUPAC Name: 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid
• SMILES: Cc1c(C)c2c(c(CCC(=O)O)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C31H52O4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-31(7)20-18-27-26(16-17-28(32)33)29(34)24(5)25(6)30(27)35-31/h21-23,34H,8-20H2,1-7H3,(H,32,33)
• InChIKey: AULTTYPRXHIJIR-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.75
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid (CID 100958631) is 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid.

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

The canonical SMILES for 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid is Cc1c(C)c2c(c(CCC(=O)O)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.

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

The InChIKey is AULTTYPRXHIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-19-31(7)20-18-27-26(16-17-28(32)33)29(34)24(5)25(6)30(27)35-31/h21-23,34H,8-20H2,1-7H3,(H,32,33).

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

3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid has a molecular weight of 488.75 g/mol, XLogP of 8.55, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid is sourced from PubChem (CID 100958631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).