2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C22H36O5 — CID 21450496

IUPAC2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(=O)/C=C/C1CCC2(OCCO2)C1C(CCCCC)C(=O)O
InChIInChI=1S/C22H36O5/c1-3-5-7-9-18(23)12-11-17-13-14-22(26-15-16-27-22)20(17)19(21(24)25)10-8-6-4-2/h11-12,17,19-20H,3-10,13-16H2,1-2H3,(H,24,25)/b12-11+
InChIKeyQMWZFIRTVFSKRB-VAWYXSNFSA-N
MW380.53 g/mol
LogP4.74
Rot. Bonds12

About 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 21450496) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID21450496
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(=O)/C=C/C1CCC2(OCCO2)C1C(CCCCC)C(=O)O
InChIInChI=1S/C22H36O5/c1-3-5-7-9-18(23)12-11-17-13-14-22(26-15-16-27-22)20(17)19(21(24)25)10-8-6-4-2/h11-12,17,19-20H,3-10,13-16H2,1-2H3,(H,24,25)/b12-11+
InChIKeyQMWZFIRTVFSKRB-VAWYXSNFSA-N
XLogP4.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 21450496) is 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCCC(=O)/C=C/C1CCC2(OCCO2)C1C(CCCCC)C(=O)O.
What is the InChIKey of 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is QMWZFIRTVFSKRB-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H36O5/c1-3-5-7-9-18(23)12-11-17-13-14-22(26-15-16-27-22)20(17)19(21(24)25)10-8-6-4-2/h11-12,17,19-20H,3-10,13-16H2,1-2H3,(H,24,25)/b12-11+.
What are the key properties of 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 380.53 g/mol, XLogP of 4.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 21450496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).