2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid

C22H34O4 — CID 166714650

About 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid

2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid (PubChem CID 166714650) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid
• PubChem CID: 166714650
• Molecular Formula: C22H34O4
• Molecular Weight: 362.51 g/mol
• Exact Mass: 362.25
• IUPAC Name: 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid
• SMILES: CCCCCc1cc(OC(C)C)c(C/C=C(/C)CCC)c(O)c1C(=O)O
• InChI: InChI=1S/C22H34O4/c1-6-8-9-11-17-14-19(26-15(3)4)18(13-12-16(5)10-7-2)21(23)20(17)22(24)25/h12,14-15,23H,6-11,13H2,1-5H3,(H,24,25)/b16-12-
• InChIKey: KSFVNGIISYNBTO-VBKFSLOCSA-N
• XLogP: 5.90
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid?

The IUPAC name of 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid (CID 166714650) is 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid.

What is the SMILES notation for 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid?

The canonical SMILES for 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid is CCCCCc1cc(OC(C)C)c(C/C=C(/C)CCC)c(O)c1C(=O)O.

What is the InChIKey of 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid?

The InChIKey is KSFVNGIISYNBTO-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-8-9-11-17-14-19(26-15(3)4)18(13-12-16(5)10-7-2)21(23)20(17)22(24)25/h12,14-15,23H,6-11,13H2,1-5H3,(H,24,25)/b16-12-.

What are the key properties of 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid?

2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[(Z)-3-methylhex-2-enyl]-6-pentyl-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 166714650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).