(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

C21H32O6 — CID 22809725

IUPAC(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCOCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C21H32O6/c1-3-26-15-9-5-6-10-17-13-14-19(23)18(17)11-7-4-8-12-20(21(24)25)27-16(2)22/h6,10,12,17-18H,3-5,7-9,11,13-15H2,1-2H3,(H,24,25)/b10-6+,20-12-/t17-,18+/m0/s1
InChIKeyURLYKBYHJORXIS-XHNBLFALSA-N
MW380.48 g/mol
LogP4.05
Rot. Bonds13

About (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid

(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (PubChem CID 22809725) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
PubChem CID22809725
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
SMILESCCOCCC/C=C/[C@H]1CCC(=O)[C@@H]1CCCC/C=C(\OC(C)=O)C(=O)O
InChIInChI=1S/C21H32O6/c1-3-26-15-9-5-6-10-17-13-14-19(23)18(17)11-7-4-8-12-20(21(24)25)27-16(2)22/h6,10,12,17-18H,3-5,7-9,11,13-15H2,1-2H3,(H,24,25)/b10-6+,20-12-/t17-,18+/m0/s1
InChIKeyURLYKBYHJORXIS-XHNBLFALSA-N
XLogP4.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 54.05
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,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The IUPAC name of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (CID 22809725) is (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid.
What is the SMILES notation for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The canonical SMILES for (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is CCOCCC/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,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
The InChIKey is URLYKBYHJORXIS-XHNBLFALSA-N. The full InChI is InChI=1S/C21H32O6/c1-3-26-15-9-5-6-10-17-13-14-19(23)18(17)11-7-4-8-12-20(21(24)25)27-16(2)22/h6,10,12,17-18H,3-5,7-9,11,13-15H2,1-2H3,(H,24,25)/b10-6+,20-12-/t17-,18+/m0/s1.
What are the key properties of (Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid?
(Z)-2-acetyloxy-7-[(1R,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid has a molecular weight of 380.48 g/mol, XLogP of 4.05, 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,2R)-2-[(E)-5-ethoxypent-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is sourced from PubChem (CID 22809725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).