7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

C20H30O3 — CID 71446729

IUPAC7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCC=CC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyKRSYJESLBARMQB-QZTJIDSGSA-N
MW318.46 g/mol
LogP5.09
Rot. Bonds12

About 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 71446729) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID71446729
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCCC=CC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyKRSYJESLBARMQB-QZTJIDSGSA-N
XLogP5.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.09
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'}

Analyze 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
(4R,5S)-5-[(Z)-6-aminohex-2-enyl]-4-[(Z)-oct-2-enyl]cyclopent-2-en-1-one
CID 163115122
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5353901
(Z)-7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 53477472
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 5283085
(Z)-7-[(1R,5S)-2-oxo-5-(phenoxymethyl)cyclopent-3-en-1-yl]hept-5-enoic acid
CID 11631047
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020917
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
(E)-7-[(1S,2R,5S)-2-hydroxy-5-[(E)-oct-2-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid
CID 102278603

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 71446729) is 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCCCC=CC[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is KRSYJESLBARMQB-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,22,23)/t17-,18-/m1/s1.
What are the key properties of 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-oct-2-enyl-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 71446729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).