(2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid

C27H41NO4 — CID 165032005

About (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid

(2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid (PubChem CID 165032005) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
• PubChem CID: 165032005
• Molecular Formula: C27H41NO4
• Molecular Weight: 443.63 g/mol
• Exact Mass: 443.30
• IUPAC Name: (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
• SMILES: CC1(C)C[C@@H](C(=O)C[C@@H](CCCCCCCc2ccc3c(n2)CCCC3)C(=O)O)CCO1
• InChI: InChI=1S/C27H41NO4/c1-27(2)19-22(16-17-32-27)25(29)18-21(26(30)31)11-6-4-3-5-7-12-23-15-14-20-10-8-9-13-24(20)28-23/h14-15,21-22H,3-13,16-19H2,1-2H3,(H,30,31)/t21-,22+/m1/s1
• InChIKey: LVHLDNIEVYMXCS-YADHBBJMSA-N
• XLogP: 5.71
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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 (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

The IUPAC name of (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid (CID 165032005) is (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid.

What is the SMILES notation for (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

The canonical SMILES for (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid is CC1(C)C[C@@H](C(=O)C[C@@H](CCCCCCCc2ccc3c(n2)CCCC3)C(=O)O)CCO1.

What is the InChIKey of (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

The InChIKey is LVHLDNIEVYMXCS-YADHBBJMSA-N. The full InChI is InChI=1S/C27H41NO4/c1-27(2)19-22(16-17-32-27)25(29)18-21(26(30)31)11-6-4-3-5-7-12-23-15-14-20-10-8-9-13-24(20)28-23/h14-15,21-22H,3-13,16-19H2,1-2H3,(H,30,31)/t21-,22+/m1/s1.

What are the key properties of (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid?

(2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid has a molecular weight of 443.63 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(4S)-2,2-dimethyloxan-4-yl]-2-oxoethyl]-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid is sourced from PubChem (CID 165032005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).