CID 158651901

C51H89BNaO13 — CID 158651901

IUPAC—
SMILESC=CCCCCCCCCC(=O)OCC(=O)COC(=O)C(=C)CCCCCCC.C=CCCCCCCCCC(=O)OCC(O)COC(=O)C(=C)CCCCCCC.O=C(CO)CO.[B].[H-].[Na+]
InChIInChI=1S/C24H42O5.C24H40O5.C3H6O3.B.Na.H/c2*1-4-6-8-10-11-12-14-16-18-23(26)28-19-22(25)20-29-24(27)21(3)17-15-13-9-7-5-2;4-1-3(6)2-5;;;/h4,22,25H,1,3,5-20H2,2H3;4H,1,3,5-20H2,2H3;4-5H,1-2H2;;;/q;;;;+1;-1
InChIKeyUCNNMOCNIZKFJE-UHFFFAOYSA-N
MW944.06 g/mol
LogP6.80
Rot. Bonds42

About CID 158651901

CID 158651901 (PubChem CID 158651901) has the molecular formula C51H89BNaO13 and a molecular weight of 944.06 g/mol.

Molecular Properties

Compound NameCID 158651901
PubChem CID158651901
Molecular FormulaC51H89BNaO13
Molecular Weight944.06 g/mol
Exact Mass943.63
IUPAC Name—
SMILESC=CCCCCCCCCC(=O)OCC(=O)COC(=O)C(=C)CCCCCCC.C=CCCCCCCCCC(=O)OCC(O)COC(=O)C(=C)CCCCCCC.O=C(CO)CO.[B].[H-].[Na+]
InChIInChI=1S/C24H42O5.C24H40O5.C3H6O3.B.Na.H/c2*1-4-6-8-10-11-12-14-16-18-23(26)28-19-22(25)20-29-24(27)21(3)17-15-13-9-7-5-2;4-1-3(6)2-5;;;/h4,22,25H,1,3,5-20H2,2H3;4H,1,3,5-20H2,2H3;4-5H,1-2H2;;;/q;;;;+1;-1
InChIKeyUCNNMOCNIZKFJE-UHFFFAOYSA-N
XLogP6.80
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.06
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 58150783
[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propyl] dec-9-enoate
CID 58288669
[2-Hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate
CID 59664008
[3-[15-Hydroxy-2-oxo-13-(2-oxobut-3-enoxy)henicosoxy]-4-pentanoyloxybutyl] 11-hydroxy-12-prop-2-enoyloxydodecanoate
CID 134548462
2-hydroxypropyl (9Z,12Z,15Z)-2-(2-methylprop-2-enoyloxy)octadeca-9,12,15-trienoate
CID 141232537
2-methylprop-2-enoyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate
CID 141451976
[3-[10-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-9-prop-2-enoyloxyoctadecanoyl]oxy-2-[(Z)-12-(4-hydroxy-2-methyl-3-oxopentan-2-yl)oxy-13-prop-2-enoyloxyoctadec-9-enoyl]oxypropyl] 10-hydroxy-9-prop-2-enoyloxyoctadecanoate
CID 155171275
[4,21-Dihydroxy-4-(2-methylprop-2-enoyloxy)-3-oxohenicos-1-en-5-yl] 2-methylprop-2-enoate
CID 155630568
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (Z)-octadec-9-enoate;9-hydroxy-10-prop-2-enoyloxyoctadecanoic acid;methyl 9-hydroxy-10-prop-2-enoyloxyoctadecanoate;methyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 162196256
2,3-Dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate
CID 165099765

Frequently Asked Questions

What is the IUPAC name of CID 158651901?
The IUPAC name of CID 158651901 (CID 158651901) is not available.
What is the SMILES notation for CID 158651901?
The canonical SMILES for CID 158651901 is C=CCCCCCCCCC(=O)OCC(=O)COC(=O)C(=C)CCCCCCC.C=CCCCCCCCCC(=O)OCC(O)COC(=O)C(=C)CCCCCCC.O=C(CO)CO.[B].[H-].[Na+].
What is the InChIKey of CID 158651901?
The InChIKey is UCNNMOCNIZKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5.C24H40O5.C3H6O3.B.Na.H/c2*1-4-6-8-10-11-12-14-16-18-23(26)28-19-22(25)20-29-24(27)21(3)17-15-13-9-7-5-2;4-1-3(6)2-5;;;/h4,22,25H,1,3,5-20H2,2H3;4H,1,3,5-20H2,2H3;4-5H,1-2H2;;;/q;;;;+1;-1.
What are the key properties of CID 158651901?
CID 158651901 has a molecular weight of 944.06 g/mol, XLogP of 6.80, 42 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158651901 is sourced from PubChem (CID 158651901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).