(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid

C16H22O7 — CID 123686092

IUPAC(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid
SMILESC/C=C1/CC(C(=O)O)C(C(=O)O)C(CCC)C(=O)C(=O)CC1O
InChIInChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9-11,13,17H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-
InChIKeyFEVMWCIOSPVHEI-YWEYNIOJSA-N
MW326.35 g/mol
LogP1.04
Rot. Bonds4

About (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid

(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid (PubChem CID 123686092) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid
PubChem CID123686092
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid
SMILESC/C=C1/CC(C(=O)O)C(C(=O)O)C(CCC)C(=O)C(=O)CC1O
InChIInChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9-11,13,17H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-
InChIKeyFEVMWCIOSPVHEI-YWEYNIOJSA-N
XLogP1.04
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
CID 102152205
2,6-dimethyl-4-propylcyclohexane-1-carboxylic acid
CID 175170094
CID 159316177
CID 159316177
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345
(2S,3S,4S)-4-methyl-5-oxo-2-propyloxolane-3-carboxylic acid
CID 100992278
2,4,6-tripropylcyclohexane-1-carboxylic acid
CID 135149042
2,4-dimethyl-6-oxo-1-(4-propylcyclohexyl)piperidine-3-carboxylic acid
CID 62303078
2-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 139838186
2-(2-methylpropyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020731
trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid
CID 69341163
2-oxo-4-propylpyrrolidine-1-carboxylic acid
CID 22928680
(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one
CID 142808354

Frequently Asked Questions

What is the IUPAC name of (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid?
The IUPAC name of (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid (CID 123686092) is (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid.
What is the SMILES notation for (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid?
The canonical SMILES for (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid is C/C=C1/CC(C(=O)O)C(C(=O)O)C(CCC)C(=O)C(=O)CC1O.
What is the InChIKey of (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid?
The InChIKey is FEVMWCIOSPVHEI-YWEYNIOJSA-N. The full InChI is InChI=1S/C16H22O7/c1-3-5-9-13(16(22)23)10(15(20)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9-11,13,17H,3,5-7H2,1-2H3,(H,20,21)(H,22,23)/b8-4-.
What are the key properties of (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid?
(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid is sourced from PubChem (CID 123686092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).