CID 160580484

C18H33B5NO — CID 160580484

IUPAC—
SMILESC=CCCCC(CCCC=C)(NC(C)C)C(=O)C(C)C.[B][B]B([B])[B]
InChIInChI=1S/C18H33NO.B5/c1-7-9-11-13-18(19-16(5)6,14-12-10-8-2)17(20)15(3)4;1-4-5(2)3/h7-8,15-16,19H,1-2,9-14H2,3-6H3;
InChIKeyZOLVDEBUNGNPEA-UHFFFAOYSA-N
MW333.53 g/mol
LogP2.76
Rot. Bonds13

About CID 160580484

CID 160580484 (PubChem CID 160580484) has the molecular formula C18H33B5NO and a molecular weight of 333.53 g/mol.

Molecular Properties

Compound NameCID 160580484
PubChem CID160580484
Molecular FormulaC18H33B5NO
Molecular Weight333.53 g/mol
Exact Mass334.30
IUPAC Name—
SMILESC=CCCCC(CCCC=C)(NC(C)C)C(=O)C(C)C.[B][B]B([B])[B]
InChIInChI=1S/C18H33NO.B5/c1-7-9-11-13-18(19-16(5)6,14-12-10-8-2)17(20)15(3)4;1-4-5(2)3/h7-8,15-16,19H,1-2,9-14H2,3-6H3;
InChIKeyZOLVDEBUNGNPEA-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of CID 160580484?
The IUPAC name of CID 160580484 (CID 160580484) is not available.
What is the SMILES notation for CID 160580484?
The canonical SMILES for CID 160580484 is C=CCCCC(CCCC=C)(NC(C)C)C(=O)C(C)C.[B][B]B([B])[B].
What is the InChIKey of CID 160580484?
The InChIKey is ZOLVDEBUNGNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO.B5/c1-7-9-11-13-18(19-16(5)6,14-12-10-8-2)17(20)15(3)4;1-4-5(2)3/h7-8,15-16,19H,1-2,9-14H2,3-6H3;.
What are the key properties of CID 160580484?
CID 160580484 has a molecular weight of 333.53 g/mol, XLogP of 2.76, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160580484 is sourced from PubChem (CID 160580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).