CID 157376192

C46H88B41O8 — CID 157376192

IUPAC—
SMILESC.CCOC(=O)C(C)(C)CCCC/C=C/CCCCCC(C)(C)C(C)=O.CCOC(=O)C(C)(C)CCCCC/C=C/CCCCO.CCOC(=O)C(C)C.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C22H40O3.C17H32O3.C6H12O2.CH4.B21.B20/c1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23;1-4-20-16(19)17(2,3)14-12-10-8-6-5-7-9-11-13-15-18;1-4-8-6(7)5(2)3;;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11;1-12(2)17(11)20(18(13(3)4)14(5)6)19(15(7)8)16(9)10/h8,10H,7,9,11-18H2,1-6H3;5,7,18H,4,6,8-15H2,1-3H3;5H,4H2,1-3H3;1H4;;/b10-8+;7-5+;;;;
InChIKeyFOPASYBAKYEALJ-PMUPKFQYSA-N
MW1212.49 g/mol
LogP-3.27
Rot. Bonds45

About CID 157376192

CID 157376192 (PubChem CID 157376192) has the molecular formula C46H88B41O8 and a molecular weight of 1212.49 g/mol.

Molecular Properties

Compound NameCID 157376192
PubChem CID157376192
Molecular FormulaC46H88B41O8
Molecular Weight1212.49 g/mol
Exact Mass1220.03
IUPAC Name—
SMILESC.CCOC(=O)C(C)(C)CCCC/C=C/CCCCCC(C)(C)C(C)=O.CCOC(=O)C(C)(C)CCCCC/C=C/CCCCO.CCOC(=O)C(C)C.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C22H40O3.C17H32O3.C6H12O2.CH4.B21.B20/c1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23;1-4-20-16(19)17(2,3)14-12-10-8-6-5-7-9-11-13-15-18;1-4-8-6(7)5(2)3;;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11;1-12(2)17(11)20(18(13(3)4)14(5)6)19(15(7)8)16(9)10/h8,10H,7,9,11-18H2,1-6H3;5,7,18H,4,6,8-15H2,1-3H3;5H,4H2,1-3H3;1H4;;/b10-8+;7-5+;;;;
InChIKeyFOPASYBAKYEALJ-PMUPKFQYSA-N
XLogP-3.27
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms95
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001212.49
LogP ≤ 5-3.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl (Z)-3,12-dihydroxydodec-5-enoate
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ethyl (E)-10-hydroxydec-4-enoate
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2-methylpropyl 2,2-dimethylheptanoate
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diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
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diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788

Frequently Asked Questions

What is the IUPAC name of CID 157376192?
The IUPAC name of CID 157376192 (CID 157376192) is not available.
What is the SMILES notation for CID 157376192?
The canonical SMILES for CID 157376192 is C.CCOC(=O)C(C)(C)CCCC/C=C/CCCCCC(C)(C)C(C)=O.CCOC(=O)C(C)(C)CCCCC/C=C/CCCCO.CCOC(=O)C(C)C.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 157376192?
The InChIKey is FOPASYBAKYEALJ-PMUPKFQYSA-N. The full InChI is InChI=1S/C22H40O3.C17H32O3.C6H12O2.CH4.B21.B20/c1-7-25-20(24)22(5,6)18-16-14-12-10-8-9-11-13-15-17-21(3,4)19(2)23;1-4-20-16(19)17(2,3)14-12-10-8-6-5-7-9-11-13-15-18;1-4-8-6(7)5(2)3;;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11;1-12(2)17(11)20(18(13(3)4)14(5)6)19(15(7)8)16(9)10/h8,10H,7,9,11-18H2,1-6H3;5,7,18H,4,6,8-15H2,1-3H3;5H,4H2,1-3H3;1H4;;/b10-8+;7-5+;;;;.
What are the key properties of CID 157376192?
CID 157376192 has a molecular weight of 1212.49 g/mol, XLogP of -3.27, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157376192 is sourced from PubChem (CID 157376192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).