4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid

C20H28O3 — CID 52921986

IUPAC4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid
SMILESCCCCC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1
InChIKeyZLXLLWHVBPUBML-MNOHRBOLSA-N
MW316.44 g/mol
LogP5.01
Rot. Bonds11

About 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid

4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid (PubChem CID 52921986) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid
PubChem CID52921986
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid
SMILESCCCCC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1CCCC(=O)O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1
InChIKeyZLXLLWHVBPUBML-MNOHRBOLSA-N
XLogP5.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

15-Deoxy-delta12,14-prostaglandin
CID 5311211
Pgam
CID 5283042
12-Oxo-phytodienoic acid
CID 5280411
13-Oxo-9Z,11E-octadecadienoic acid
CID 6446027
9s,13r-12-Oxophytodienoic Acid
CID 14037063
9-OxoODE
CID 9839084
15-deoxy-delta(12,14)-prostaglandin J3
CID 117990534
15d-Prostaglandin A2
CID 16061104
12-Oxophytodienoic acid
CID 10334541
dinor-12-oxo Phytodienoic Acid
CID 91746127
(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid
CID 23654841
9-Oxo-10,12-octadecadienoic acid
CID 5283011

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid?
The IUPAC name of 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid (CID 52921986) is 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid?
The canonical SMILES for 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid is CCCCC/C=C\C/C=C/C=C1/C(=O)C=C[C@@H]1CCCC(=O)O.
What is the InChIKey of 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid?
The InChIKey is ZLXLLWHVBPUBML-MNOHRBOLSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-13-18-17(15-16-19(18)21)12-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b7-6-,10-9+,18-13+/t17-/m0/s1.
What are the key properties of 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid?
4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5E)-4-oxo-5-[(2E,5Z)-undeca-2,5-dienylidene]cyclopent-2-en-1-yl]butanoic acid is sourced from PubChem (CID 52921986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).