disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one

C38H67CoNa2O6+2 — CID 158687253

IUPACdisodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one
SMILESC1=CCC/C=C\CC1.C1CCCC1.O=C(CCCO)C1CCCC1.O=C(CCCO)[C@H]1C=CCC1.O=C1CCCO1.[CH3-].[CH3-].[CH3-].[Co+3].[Na+].[Na+]
InChIInChI=1S/C9H16O2.C9H14O2.C8H12.C5H10.C4H6O2.3CH3.Co.2Na/c2*10-7-3-6-9(11)8-4-1-2-5-8;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;5-4-2-1-3-6-4;;;;;;/h8,10H,1-7H2;1,4,8,10H,2-3,5-7H2;1-2,7-8H,3-6H2;1-5H2;1-3H2;3*1H3;;;/q;;;;;3*-1;+3;2*+1/b;;2-1-,8-7?;;;;;;;;/t;8-;;;;;;;;;/m.0........./s1
InChIKeyDTIBGWBVFFWSEX-CAUZGMKXSA-N
MW724.86 g/mol
LogP3.12
Rot. Bonds8

About disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one

disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one (PubChem CID 158687253) has the molecular formula C38H67CoNa2O6+2 and a molecular weight of 724.86 g/mol. Its IUPAC name is disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one.

Molecular Properties

Compound Namedisodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one
PubChem CID158687253
Molecular FormulaC38H67CoNa2O6+2
Molecular Weight724.86 g/mol
Exact Mass724.41
IUPAC Namedisodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one
SMILESC1=CCC/C=C\CC1.C1CCCC1.O=C(CCCO)C1CCCC1.O=C(CCCO)[C@H]1C=CCC1.O=C1CCCO1.[CH3-].[CH3-].[CH3-].[Co+3].[Na+].[Na+]
InChIInChI=1S/C9H16O2.C9H14O2.C8H12.C5H10.C4H6O2.3CH3.Co.2Na/c2*10-7-3-6-9(11)8-4-1-2-5-8;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;5-4-2-1-3-6-4;;;;;;/h8,10H,1-7H2;1,4,8,10H,2-3,5-7H2;1-2,7-8H,3-6H2;1-5H2;1-3H2;3*1H3;;;/q;;;;;3*-1;+3;2*+1/b;;2-1-,8-7?;;;;;;;;/t;8-;;;;;;;;;/m.0........./s1
InChIKeyDTIBGWBVFFWSEX-CAUZGMKXSA-N
XLogP3.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.86
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one?
The IUPAC name of disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one (CID 158687253) is disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one.
What is the SMILES notation for disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one?
The canonical SMILES for disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one is C1=CCC/C=C\CC1.C1CCCC1.O=C(CCCO)C1CCCC1.O=C(CCCO)[C@H]1C=CCC1.O=C1CCCO1.[CH3-].[CH3-].[CH3-].[Co+3].[Na+].[Na+].
What is the InChIKey of disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one?
The InChIKey is DTIBGWBVFFWSEX-CAUZGMKXSA-N. The full InChI is InChI=1S/C9H16O2.C9H14O2.C8H12.C5H10.C4H6O2.3CH3.Co.2Na/c2*10-7-3-6-9(11)8-4-1-2-5-8;1-2-4-6-8-7-5-3-1;1-2-4-5-3-1;5-4-2-1-3-6-4;;;;;;/h8,10H,1-7H2;1,4,8,10H,2-3,5-7H2;1-2,7-8H,3-6H2;1-5H2;1-3H2;3*1H3;;;/q;;;;;3*-1;+3;2*+1/b;;2-1-,8-7?;;;;;;;;/t;8-;;;;;;;;;/m.0........./s1.
What are the key properties of disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one?
disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one has a molecular weight of 724.86 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;carbanide;cobalt(3+);(5Z)-cycloocta-1,5-diene;cyclopentane;1-[(1R)-cyclopent-2-en-1-yl]-4-hydroxybutan-1-one;1-cyclopentyl-4-hydroxybutan-1-one;oxolan-2-one is sourced from PubChem (CID 158687253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).