(Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid

C22H34O6 — CID 22809729

IUPAC(Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid
SMILESCCCOC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C22H34O6/c1-4-15-27-16(2)9-8-10-18-13-14-20(24)19(18)11-6-5-7-12-21(22(25)26)28-17(3)23/h8,10,12,16,18-19H,4-7,9,11,13-15H2,1-3H3,(H,25,26)/b10-8+,21-12-/t16?,18-,19+/m0/s1
InChIKeyTZFDQCZDWFNKGF-OHXXGRNNSA-N
MW394.51 g/mol
LogP4.44
Rot. Bonds13

About (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid

(Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid (PubChem CID 22809729) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid
PubChem CID22809729
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid
SMILESCCCOC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C22H34O6/c1-4-15-27-16(2)9-8-10-18-13-14-20(24)19(18)11-6-5-7-12-21(22(25)26)28-17(3)23/h8,10,12,16,18-19H,4-7,9,11,13-15H2,1-3H3,(H,25,26)/b10-8+,21-12-/t16?,18-,19+/m0/s1
InChIKeyTZFDQCZDWFNKGF-OHXXGRNNSA-N
XLogP4.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid?
The IUPAC name of (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid (CID 22809729) is (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid?
The canonical SMILES for (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid is CCCOC(C)C/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O.
What is the InChIKey of (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid?
The InChIKey is TZFDQCZDWFNKGF-OHXXGRNNSA-N. The full InChI is InChI=1S/C22H34O6/c1-4-15-27-16(2)9-8-10-18-13-14-20(24)19(18)11-6-5-7-12-21(22(25)26)28-17(3)23/h8,10,12,16,18-19H,4-7,9,11,13-15H2,1-3H3,(H,25,26)/b10-8+,21-12-/t16?,18-,19+/m0/s1.
What are the key properties of (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid?
(Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid has a molecular weight of 394.51 g/mol, XLogP of 4.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetyloxy-7-[(1R,5R)-2-oxo-5-[(E)-4-propoxypent-1-enyl]cyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22809729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).