7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid

C18H24O4 — CID 57257405

IUPAC7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
SMILESCCCC(=O)C=CC1CCC(=O)C1CC#CCCCC(=O)O
InChIInChI=1S/C18H24O4/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h10,12,14,16H,2,4,6-9,11,13H2,1H3,(H,21,22)
InChIKeyUTDUQNNUQGPNRG-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.16
Rot. Bonds8

About 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid

7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid (PubChem CID 57257405) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
PubChem CID57257405
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid
SMILESCCCC(=O)C=CC1CCC(=O)C1CC#CCCCC(=O)O
InChIInChI=1S/C18H24O4/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h10,12,14,16H,2,4,6-9,11,13H2,1H3,(H,21,22)
InChIKeyUTDUQNNUQGPNRG-UHFFFAOYSA-N
XLogP3.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-oxo-5-(3-oxonon-1-enyl)cyclopentyl]oct-6-ynoic acid
CID 57255641
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
7-[2-hydroxy-5-[(E)-3-oxohex-1-enyl]cyclopentyl]hept-5-ynoic acid
CID 21403683
(E)-7-[2-oxo-5-[(E)-3-oxodec-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21403675
ethyl 8-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]oct-6-ynoate
CID 21312602
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007533
7-[3-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-6-oxocyclohexyl]hept-5-ynoic acid
CID 11661261
6-[2-hydroxy-5-[(E)-3-oxopent-1-enyl]cyclopentyl]hex-4-ynoic acid
CID 21403664
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
7-[(1R,2R,3R)-2-[4-(1-benzothiophen-3-yl)-3-hydroxybut-1-enyl]-3-hydroxy-6-oxocyclohexyl]hept-5-ynoic acid
CID 69062148
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[(1R,2R)-2-[(E)-5,5-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 154412212

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid?
The IUPAC name of 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid (CID 57257405) is 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid.
What is the SMILES notation for 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid?
The canonical SMILES for 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid is CCCC(=O)C=CC1CCC(=O)C1CC#CCCCC(=O)O.
What is the InChIKey of 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid?
The InChIKey is UTDUQNNUQGPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-7-15(19)12-10-14-11-13-17(20)16(14)8-5-3-4-6-9-18(21)22/h10,12,14,16H,2,4,6-9,11,13H2,1H3,(H,21,22).
What are the key properties of 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid?
7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid has a molecular weight of 304.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-5-(3-oxohex-1-enyl)cyclopentyl]hept-5-ynoic acid is sourced from PubChem (CID 57257405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).