5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid

C33H57NO4 — CID 145450865

About 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid

5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid (PubChem CID 145450865) has the molecular formula C33H57NO4 and a molecular weight of 531.82 g/mol. Its IUPAC name is 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid
• PubChem CID: 145450865
• Molecular Formula: C33H57NO4
• Molecular Weight: 531.82 g/mol
• Exact Mass: 531.43
• IUPAC Name: 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid
• SMILES: CCC(CC(C)(C)C(C)(C)C)C(C)(C)C(C)C.CCCC(C)(C)N(C=O)C(=O)c1ccc(C(=O)O)cc1C
• InChI: InChI=1S/C17H36.C16H21NO4/c1-11-14(17(9,10)13(2)3)12-16(7,8)15(4,5)6;1-5-8-16(3,4)17(10-18)14(19)13-7-6-12(15(20)21)9-11(13)2/h13-14H,11-12H2,1-10H3;6-7,9-10H,5,8H2,1-4H3,(H,20,21)
• InChIKey: QBNOIZAPYGAMCQ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.82
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
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 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?

The IUPAC name of 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid (CID 145450865) is 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid.

What is the SMILES notation for 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?

The canonical SMILES for 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid is CCC(CC(C)(C)C(C)(C)C)C(C)(C)C(C)C.CCCC(C)(C)N(C=O)C(=O)c1ccc(C(=O)O)cc1C.

What is the InChIKey of 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?

The InChIKey is QBNOIZAPYGAMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36.C16H21NO4/c1-11-14(17(9,10)13(2)3)12-16(7,8)15(4,5)6;1-5-8-16(3,4)17(10-18)14(19)13-7-6-12(15(20)21)9-11(13)2/h13-14H,11-12H2,1-10H3;6-7,9-10H,5,8H2,1-4H3,(H,20,21).

What are the key properties of 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid?

5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid has a molecular weight of 531.82 g/mol, XLogP of 9.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2,2,3,3,6,6,7-heptamethyloctane;4-[formyl(2-methylpentan-2-yl)carbamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 145450865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).