7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid

C23H30O4 — CID 118647935

IUPAC7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid
SMILESC=CCOC1CC(=O)C(CCCCCCC(=O)O)C1/C=C/c1ccccc1
InChIInChI=1S/C23H30O4/c1-2-16-27-22-17-21(24)19(12-8-3-4-9-13-23(25)26)20(22)15-14-18-10-6-5-7-11-18/h2,5-7,10-11,14-15,19-20,22H,1,3-4,8-9,12-13,16-17H2,(H,25,26)/b15-14+
InChIKeyKATIMJCLIDEIMK-CCEZHUSRSA-N
MW370.49 g/mol
LogP4.90
Rot. Bonds12

About 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid

7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid (PubChem CID 118647935) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid
PubChem CID118647935
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid
SMILESC=CCOC1CC(=O)C(CCCCCCC(=O)O)C1/C=C/c1ccccc1
InChIInChI=1S/C23H30O4/c1-2-16-27-22-17-21(24)19(12-8-3-4-9-13-23(25)26)20(22)15-14-18-10-6-5-7-11-18/h2,5-7,10-11,14-15,19-20,22H,1,3-4,8-9,12-13,16-17H2,(H,25,26)/b15-14+
InChIKeyKATIMJCLIDEIMK-CCEZHUSRSA-N
XLogP4.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid (CID 118647935) is 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid is C=CCOC1CC(=O)C(CCCCCCC(=O)O)C1/C=C/c1ccccc1.
What is the InChIKey of 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid?
The InChIKey is KATIMJCLIDEIMK-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H30O4/c1-2-16-27-22-17-21(24)19(12-8-3-4-9-13-23(25)26)20(22)15-14-18-10-6-5-7-11-18/h2,5-7,10-11,14-15,19-20,22H,1,3-4,8-9,12-13,16-17H2,(H,25,26)/b15-14+.
What are the key properties of 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid?
7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-oxo-2-[(E)-2-phenylethenyl]-3-prop-2-enoxycyclopentyl]heptanoic acid is sourced from PubChem (CID 118647935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).