2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid

C18H26O4 — CID 23874497

IUPAC2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21)
InChIKeyUJSSSFNGQWZNEN-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.34
Rot. Bonds8

About 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid

2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid (PubChem CID 23874497) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
PubChem CID23874497
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
SMILESCCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O
InChIInChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21)
InChIKeyUJSSSFNGQWZNEN-UHFFFAOYSA-N
XLogP4.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid (CID 23874497) is 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid is CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
The InChIKey is UJSSSFNGQWZNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21).
What are the key properties of 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid?
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid is sourced from PubChem (CID 23874497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).