CID 157301923

C39H75AlBNO10 — CID 157301923

IUPAC—
SMILESC.C=C(C)C(=O)OCCCCCC.C=C(C)C(=O)OCCCCO.CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCCCO.N=[Al].[B]
InChIInChI=1S/C20H38O5.C10H18O2.C8H14O3.CH4.Al.B.HN/c1-6-8-9-11-14-25-18(23)20(5,7-2)16-19(3,4)17(22)24-15-12-10-13-21;1-4-5-6-7-8-12-10(11)9(2)3;1-7(2)8(10)11-6-4-3-5-9;;;;/h21H,6-16H2,1-5H3;2,4-8H2,1,3H3;9H,1,3-6H2,2H3;1H4;;;1H
InChIKeyIPTPNZHEWGNIGB-UHFFFAOYSA-N
MW755.82 g/mol
LogP7.99
Rot. Bonds25

About CID 157301923

CID 157301923 (PubChem CID 157301923) has the molecular formula C39H75AlBNO10 and a molecular weight of 755.82 g/mol.

Molecular Properties

Compound NameCID 157301923
PubChem CID157301923
Molecular FormulaC39H75AlBNO10
Molecular Weight755.82 g/mol
Exact Mass755.53
IUPAC Name—
SMILESC.C=C(C)C(=O)OCCCCCC.C=C(C)C(=O)OCCCCO.CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCCCO.N=[Al].[B]
InChIInChI=1S/C20H38O5.C10H18O2.C8H14O3.CH4.Al.B.HN/c1-6-8-9-11-14-25-18(23)20(5,7-2)16-19(3,4)17(22)24-15-12-10-13-21;1-4-5-6-7-8-12-10(11)9(2)3;1-7(2)8(10)11-6-4-3-5-9;;;;/h21H,6-16H2,1-5H3;2,4-8H2,1,3H3;9H,1,3-6H2,2H3;1H4;;;1H
InChIKeyIPTPNZHEWGNIGB-UHFFFAOYSA-N
XLogP7.99
TPSA169.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.82
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
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CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of CID 157301923?
The IUPAC name of CID 157301923 (CID 157301923) is not available.
What is the SMILES notation for CID 157301923?
The canonical SMILES for CID 157301923 is C.C=C(C)C(=O)OCCCCCC.C=C(C)C(=O)OCCCCO.CCCCCCOC(=O)C(C)(CC)CC(C)(C)C(=O)OCCCCO.N=[Al].[B].
What is the InChIKey of CID 157301923?
The InChIKey is IPTPNZHEWGNIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5.C10H18O2.C8H14O3.CH4.Al.B.HN/c1-6-8-9-11-14-25-18(23)20(5,7-2)16-19(3,4)17(22)24-15-12-10-13-21;1-4-5-6-7-8-12-10(11)9(2)3;1-7(2)8(10)11-6-4-3-5-9;;;;/h21H,6-16H2,1-5H3;2,4-8H2,1,3H3;9H,1,3-6H2,2H3;1H4;;;1H.
What are the key properties of CID 157301923?
CID 157301923 has a molecular weight of 755.82 g/mol, XLogP of 7.99, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157301923 is sourced from PubChem (CID 157301923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).