7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid

C20H31NO4 — CID 172709990

IUPAC7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(C#N)CCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H31NO4/c1-15(14-21)8-11-17(22)12-9-16-10-13-19(23)18(16)6-4-2-3-5-7-20(24)25/h9,12,15-18,22H,2-8,10-11,13H2,1H3,(H,24,25)
InChIKeyFCSDABNGBHCFJD-UHFFFAOYSA-N
MW349.47 g/mol
LogP3.86
Rot. Bonds12

About 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid

7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 172709990) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID172709990
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid
SMILESCC(C#N)CCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C20H31NO4/c1-15(14-21)8-11-17(22)12-9-16-10-13-19(23)18(16)6-4-2-3-5-7-20(24)25/h9,12,15-18,22H,2-8,10-11,13H2,1H3,(H,24,25)
InChIKeyFCSDABNGBHCFJD-UHFFFAOYSA-N
XLogP3.86
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
8-[2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]oct-6-ynoic acid
CID 54369327
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
7-[(1S,2E,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11875331
7-[(1S,5S)-2-hydroxyimino-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 124867916
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid (CID 172709990) is 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid is CC(C#N)CCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is FCSDABNGBHCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-15(14-21)8-11-17(22)12-9-16-10-13-19(23)18(16)6-4-2-3-5-7-20(24)25/h9,12,15-18,22H,2-8,10-11,13H2,1H3,(H,24,25).
What are the key properties of 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid?
7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 349.47 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-cyano-3-hydroxyhept-1-enyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 172709990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).