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

C20H30O3 — CID 102092026

IUPAC(E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C[C@@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=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)/b9-6+,10-7+/t17-,18-/m1/s1
InChIKeyKRSYJESLBARMQB-AHGIBZPUSA-N
MW318.46 g/mol
LogP5.09
Rot. Bonds12

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

(E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (PubChem CID 102092026) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
PubChem CID102092026
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C[C@@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=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)/b9-6+,10-7+/t17-,18-/m1/s1
InChIKeyKRSYJESLBARMQB-AHGIBZPUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid (CID 102092026) is (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is CCCCC/C=C/C[C@@H]1C=CC(=O)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
The InChIKey is KRSYJESLBARMQB-AHGIBZPUSA-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)/b9-6+,10-7+/t17-,18-/m1/s1.
What are the key properties of (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid?
(E)-7-[(1R,2R)-2-[(E)-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 (E)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 102092026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).