(Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid

C12H16O5 — CID 70609434

IUPAC(Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid
SMILESO=C(O)CCC(=O)C(=O)/C=C\C1CCCC1O
InChIInChI=1S/C12H16O5/c13-9-3-1-2-8(9)4-5-10(14)11(15)6-7-12(16)17/h4-5,8-9,13H,1-3,6-7H2,(H,16,17)/b5-4-
InChIKeyFCXZHHGBVJGISP-PLNGDYQASA-N
MW240.25 g/mol
LogP0.71
Rot. Bonds6

About (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid

(Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid (PubChem CID 70609434) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid.

Molecular Properties

Compound Name(Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid
PubChem CID70609434
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid
SMILESO=C(O)CCC(=O)C(=O)/C=C\C1CCCC1O
InChIInChI=1S/C12H16O5/c13-9-3-1-2-8(9)4-5-10(14)11(15)6-7-12(16)17/h4-5,8-9,13H,1-3,6-7H2,(H,16,17)/b5-4-
InChIKeyFCXZHHGBVJGISP-PLNGDYQASA-N
XLogP0.71
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid?
The IUPAC name of (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid (CID 70609434) is (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid.
What is the SMILES notation for (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid?
The canonical SMILES for (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid is O=C(O)CCC(=O)C(=O)/C=C\C1CCCC1O.
What is the InChIKey of (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid?
The InChIKey is FCXZHHGBVJGISP-PLNGDYQASA-N. The full InChI is InChI=1S/C12H16O5/c13-9-3-1-2-8(9)4-5-10(14)11(15)6-7-12(16)17/h4-5,8-9,13H,1-3,6-7H2,(H,16,17)/b5-4-.
What are the key properties of (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid?
(Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid has a molecular weight of 240.25 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-(2-hydroxycyclopentyl)-4,5-dioxohept-6-enoic acid is sourced from PubChem (CID 70609434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).