CID 160859298

C29H53BNaO10 — CID 160859298

IUPAC—
SMILESCCO.CCOC(=O)C1CCCCC1=O.CCOC(=O)[C@H]1CCCC[C@@H]1O.CCOC(=O)[C@H]1CCCC[C@H]1O.[B].[H-].[Na+]
InChIInChI=1S/2C9H16O3.C9H14O3.C2H6O.B.Na.H/c3*1-2-12-9(11)7-5-3-4-6-8(7)10;1-2-3;;;/h2*7-8,10H,2-6H2,1H3;7H,2-6H2,1H3;3H,2H2,1H3;;;/q;;;;;+1;-1/t7-,8+;7-,8-;;;;;/m00...../s1
InChIKeyPRGNIPSQJLDIDH-GKXZKQKSSA-N
MW595.54 g/mol
LogP0.24
Rot. Bonds6

About CID 160859298

CID 160859298 (PubChem CID 160859298) has the molecular formula C29H53BNaO10 and a molecular weight of 595.54 g/mol.

Molecular Properties

Compound NameCID 160859298
PubChem CID160859298
Molecular FormulaC29H53BNaO10
Molecular Weight595.54 g/mol
Exact Mass595.36
IUPAC Name—
SMILESCCO.CCOC(=O)C1CCCCC1=O.CCOC(=O)[C@H]1CCCC[C@@H]1O.CCOC(=O)[C@H]1CCCC[C@H]1O.[B].[H-].[Na+]
InChIInChI=1S/2C9H16O3.C9H14O3.C2H6O.B.Na.H/c3*1-2-12-9(11)7-5-3-4-6-8(7)10;1-2-3;;;/h2*7-8,10H,2-6H2,1H3;7H,2-6H2,1H3;3H,2H2,1H3;;;/q;;;;;+1;-1/t7-,8+;7-,8-;;;;;/m00...../s1
InChIKeyPRGNIPSQJLDIDH-GKXZKQKSSA-N
XLogP0.24
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.54
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4,16-dioxo-azacyclohexadecane-5-carboxylate
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ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
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ethyl 2-amino-3-hydroxycyclohexane-1-carboxylate
CID 22258605
1-O-ethyl 4-O-methyl 5-oxocyclononane-1,4-dicarboxylate
CID 134924838
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
[(1S,2S)-2-ethoxycarbonylcyclohexyl]azanium
CID 6946484
hex-3-enyl 2-oxocyclopentadecane-1-carboxylate
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ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194

Frequently Asked Questions

What is the IUPAC name of CID 160859298?
The IUPAC name of CID 160859298 (CID 160859298) is not available.
What is the SMILES notation for CID 160859298?
The canonical SMILES for CID 160859298 is CCO.CCOC(=O)C1CCCCC1=O.CCOC(=O)[C@H]1CCCC[C@@H]1O.CCOC(=O)[C@H]1CCCC[C@H]1O.[B].[H-].[Na+].
What is the InChIKey of CID 160859298?
The InChIKey is PRGNIPSQJLDIDH-GKXZKQKSSA-N. The full InChI is InChI=1S/2C9H16O3.C9H14O3.C2H6O.B.Na.H/c3*1-2-12-9(11)7-5-3-4-6-8(7)10;1-2-3;;;/h2*7-8,10H,2-6H2,1H3;7H,2-6H2,1H3;3H,2H2,1H3;;;/q;;;;;+1;-1/t7-,8+;7-,8-;;;;;/m00...../s1.
What are the key properties of CID 160859298?
CID 160859298 has a molecular weight of 595.54 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160859298 is sourced from PubChem (CID 160859298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).