4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid

C25H26O6 — CID 57304292

IUPAC4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid
SMILESCCC(O)(C#CC=C(C)c1ccc(C(=O)O)c(C(=O)O)c1COc1ccccc1)CC
InChIInChI=1S/C25H26O6/c1-4-25(30,5-2)15-9-10-17(3)19-13-14-20(23(26)27)22(24(28)29)21(19)16-31-18-11-7-6-8-12-18/h6-8,10-14,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyOELBASDCEFDYNV-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.62
Rot. Bonds8

About 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid

4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid (PubChem CID 57304292) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid.

Molecular Properties

Compound Name4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid
PubChem CID57304292
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid
SMILESCCC(O)(C#CC=C(C)c1ccc(C(=O)O)c(C(=O)O)c1COc1ccccc1)CC
InChIInChI=1S/C25H26O6/c1-4-25(30,5-2)15-9-10-17(3)19-13-14-20(23(26)27)22(24(28)29)21(19)16-31-18-11-7-6-8-12-18/h6-8,10-14,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyOELBASDCEFDYNV-UHFFFAOYSA-N
XLogP4.62
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid?
The IUPAC name of 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid (CID 57304292) is 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid.
What is the SMILES notation for 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid?
The canonical SMILES for 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid is CCC(O)(C#CC=C(C)c1ccc(C(=O)O)c(C(=O)O)c1COc1ccccc1)CC.
What is the InChIKey of 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid?
The InChIKey is OELBASDCEFDYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-4-25(30,5-2)15-9-10-17(3)19-13-14-20(23(26)27)22(24(28)29)21(19)16-31-18-11-7-6-8-12-18/h6-8,10-14,30H,4-5,16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid?
4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid has a molecular weight of 422.48 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl)-3-(phenoxymethyl)phthalic acid is sourced from PubChem (CID 57304292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).