2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate

C33H46O7 — CID 158557533

About 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate

2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate (PubChem CID 158557533) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate.

Molecular Properties

• Compound Name: 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate
• PubChem CID: 158557533
• Molecular Formula: C33H46O7
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.32
• IUPAC Name: 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate
• SMILES: C.CC1=CC(O)CC(C)(C)C1.CC1=CC(OC(=O)c2ccccc2O)CC(C)(C)C1.O=C(O)c1ccccc1O
• InChI: InChI=1S/C16H20O3.C9H16O.C7H6O3.CH4/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;1-7-4-8(10)6-9(2,3)5-7;8-6-4-2-1-3-5(6)7(9)10;/h4-8,12,17H,9-10H2,1-3H3;4,8,10H,5-6H2,1-3H3;1-4,8H,(H,9,10);1H4
• InChIKey: HQLZVMBJLIEPSP-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate?

The IUPAC name of 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate (CID 158557533) is 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate.

What is the SMILES notation for 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate?

The canonical SMILES for 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate is C.CC1=CC(O)CC(C)(C)C1.CC1=CC(OC(=O)c2ccccc2O)CC(C)(C)C1.O=C(O)c1ccccc1O.

What is the InChIKey of 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate?

The InChIKey is HQLZVMBJLIEPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3.C9H16O.C7H6O3.CH4/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;1-7-4-8(10)6-9(2,3)5-7;8-6-4-2-1-3-5(6)7(9)10;/h4-8,12,17H,9-10H2,1-3H3;4,8,10H,5-6H2,1-3H3;1-4,8H,(H,9,10);1H4.

What are the key properties of 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate?

2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate has a molecular weight of 554.72 g/mol, XLogP of 7.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxybenzoic acid;methane;3,5,5-trimethylcyclohex-2-en-1-ol;(3,5,5-trimethylcyclohex-2-en-1-yl) 2-hydroxybenzoate is sourced from PubChem (CID 158557533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).