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

C33H56O5 — CID 175492482

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

3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 175492482) has the molecular formula C33H56O5 and a molecular weight of 532.81 g/mol. Its IUPAC name is 3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

• Compound Name: 3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• PubChem CID: 175492482
• Molecular Formula: C33H56O5
• Molecular Weight: 532.81 g/mol
• Exact Mass: 532.41
• IUPAC Name: 3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• SMILES: CC(=O)CC(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
• InChI: InChI=1S/C29H50O2.C4H6O3/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;1-3(5)2-4(6)7/h20-22,30H,9-19H2,1-8H3;2H2,1H3,(H,6,7)/t21?,22?,29-;/m1./s1
• InChIKey: ONBJSTLWRMVFRR-FIICNZCFSA-N
• XLogP: 8.89
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.81
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 175492482) is 3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

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

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

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

The InChIKey is ONBJSTLWRMVFRR-FIICNZCFSA-N. The full InChI is InChI=1S/C29H50O2.C4H6O3/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;1-3(5)2-4(6)7/h20-22,30H,9-19H2,1-8H3;2H2,1H3,(H,6,7)/t21?,22?,29-;/m1./s1.

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

3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 532.81 g/mol, XLogP of 8.89, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 175492482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).