7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C22H38O6 — CID 54012808

IUPAC7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCOCC(C)(O)C=CC1CCC2(OCCO2)C1CCCCCCC(=O)O
InChIInChI=1S/C22H38O6/c1-3-14-26-17-21(2,25)12-10-18-11-13-22(27-15-16-28-22)19(18)8-6-4-5-7-9-20(23)24/h10,12,18-19,25H,3-9,11,13-17H2,1-2H3,(H,23,24)
InChIKeyKTODICSJEXHHSG-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.91
Rot. Bonds13

About 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 54012808) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID54012808
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCOCC(C)(O)C=CC1CCC2(OCCO2)C1CCCCCCC(=O)O
InChIInChI=1S/C22H38O6/c1-3-14-26-17-21(2,25)12-10-18-11-13-22(27-15-16-28-22)19(18)8-6-4-5-7-9-20(23)24/h10,12,18-19,25H,3-9,11,13-17H2,1-2H3,(H,23,24)
InChIKeyKTODICSJEXHHSG-UHFFFAOYSA-N
XLogP3.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 54012808) is 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCOCC(C)(O)C=CC1CCC2(OCCO2)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is KTODICSJEXHHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6/c1-3-14-26-17-21(2,25)12-10-18-11-13-22(27-15-16-28-22)19(18)8-6-4-5-7-9-20(23)24/h10,12,18-19,25H,3-9,11,13-17H2,1-2H3,(H,23,24).
What are the key properties of 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 398.54 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(3-hydroxy-3-methyl-4-propoxybut-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 54012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).