CID 165042081

C15H19BO4 — CID 165042081

IUPAC—
SMILES[B]Cc1cc(C(C)=O)cc(C(=O)OCCCCOC)c1
InChIInChI=1S/C15H19BO4/c1-11(17)13-7-12(10-16)8-14(9-13)15(18)20-6-4-3-5-19-2/h7-9H,3-6,10H2,1-2H3
InChIKeyRPMJUGHBKSXYJK-UHFFFAOYSA-N
MW274.12 g/mol
LogP2.14
Rot. Bonds8

About CID 165042081

CID 165042081 (PubChem CID 165042081) has the molecular formula C15H19BO4 and a molecular weight of 274.12 g/mol.

Molecular Properties

Compound NameCID 165042081
PubChem CID165042081
Molecular FormulaC15H19BO4
Molecular Weight274.12 g/mol
Exact Mass274.14
IUPAC Name—
SMILES[B]Cc1cc(C(C)=O)cc(C(=O)OCCCCOC)c1
InChIInChI=1S/C15H19BO4/c1-11(17)13-7-12(10-16)8-14(9-13)15(18)20-6-4-3-5-19-2/h7-9H,3-6,10H2,1-2H3
InChIKeyRPMJUGHBKSXYJK-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 165042081?
The IUPAC name of CID 165042081 (CID 165042081) is not available.
What is the SMILES notation for CID 165042081?
The canonical SMILES for CID 165042081 is [B]Cc1cc(C(C)=O)cc(C(=O)OCCCCOC)c1.
What is the InChIKey of CID 165042081?
The InChIKey is RPMJUGHBKSXYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO4/c1-11(17)13-7-12(10-16)8-14(9-13)15(18)20-6-4-3-5-19-2/h7-9H,3-6,10H2,1-2H3.
What are the key properties of CID 165042081?
CID 165042081 has a molecular weight of 274.12 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165042081 is sourced from PubChem (CID 165042081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).