(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid

C23H33NO5 — CID 70610727

IUPAC(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCCC(=O)/C=C/C1C(C/C=C/CCCC(=O)O)C2(C[C@H]1C#N)OCCO2
InChIInChI=1S/C23H33NO5/c1-2-3-6-9-19(25)12-13-20-18(17-24)16-23(28-14-15-29-23)21(20)10-7-4-5-8-11-22(26)27/h4,7,12-13,18,20-21H,2-3,5-6,8-11,14-16H2,1H3,(H,26,27)/b7-4+,13-12+/t18-,20?,21?/m0/s1
InChIKeyAIZOCMAQJOPWNT-AFMKBPRDSA-N
MW403.52 g/mol
LogP4.41
Rot. Bonds12

About (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid

(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (PubChem CID 70610727) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
PubChem CID70610727
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
SMILESCCCCCC(=O)/C=C/C1C(C/C=C/CCCC(=O)O)C2(C[C@H]1C#N)OCCO2
InChIInChI=1S/C23H33NO5/c1-2-3-6-9-19(25)12-13-20-18(17-24)16-23(28-14-15-29-23)21(20)10-7-4-5-8-11-22(26)27/h4,7,12-13,18,20-21H,2-3,5-6,8-11,14-16H2,1H3,(H,26,27)/b7-4+,13-12+/t18-,20?,21?/m0/s1
InChIKeyAIZOCMAQJOPWNT-AFMKBPRDSA-N
XLogP4.41
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-7-[(1S,4R,5R,6R)-6-[(E)-3-oxooct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 6443615
7-[7-carbamoyl-8-(3-hydroxyoct-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid
CID 70607834
7-[(7S,8R,9S)-7-cyano-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
CID 22792207
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
6-[2-hydroxy-5-(3-oxooct-1-enyl)cyclopentyl]hex-4-enoic acid
CID 57257251
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
(E)-icos-11-enoic acid;hydrate
CID 163207099
bis((Z)-octadec-9-enoic acid);hydrate
CID 172796768
tris((Z)-hexadec-9-enoic acid);scandium
CID 155704201
(Z)-7-[(2R)-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3-phosphanyloxycyclopentyl]hept-5-enoic acid
CID 59963403
(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid (CID 70610727) is (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is CCCCCC(=O)/C=C/C1C(C/C=C/CCCC(=O)O)C2(C[C@H]1C#N)OCCO2.
What is the InChIKey of (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
The InChIKey is AIZOCMAQJOPWNT-AFMKBPRDSA-N. The full InChI is InChI=1S/C23H33NO5/c1-2-3-6-9-19(25)12-13-20-18(17-24)16-23(28-14-15-29-23)21(20)10-7-4-5-8-11-22(26)27/h4,7,12-13,18,20-21H,2-3,5-6,8-11,14-16H2,1H3,(H,26,27)/b7-4+,13-12+/t18-,20?,21?/m0/s1.
What are the key properties of (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid?
(E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid has a molecular weight of 403.52 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(7R)-7-cyano-8-[(E)-3-oxooct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]hept-5-enoic acid is sourced from PubChem (CID 70610727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).