CID 174835009

C11H22BNO2 — CID 174835009

IUPAC—
SMILES[B]OC(=O)C(CCCC)CCNC(C)C
InChIInChI=1S/C11H22BNO2/c1-4-5-6-10(11(14)15-12)7-8-13-9(2)3/h9-10,13H,4-8H2,1-3H3
InChIKeySDEJUHPADWYQMG-UHFFFAOYSA-N
MW211.11 g/mol
LogP1.81
Rot. Bonds8

About CID 174835009

CID 174835009 (PubChem CID 174835009) has the molecular formula C11H22BNO2 and a molecular weight of 211.11 g/mol.

Molecular Properties

Compound NameCID 174835009
PubChem CID174835009
Molecular FormulaC11H22BNO2
Molecular Weight211.11 g/mol
Exact Mass211.17
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)CCNC(C)C
InChIInChI=1S/C11H22BNO2/c1-4-5-6-10(11(14)15-12)7-8-13-9(2)3/h9-10,13H,4-8H2,1-3H3
InChIKeySDEJUHPADWYQMG-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174952930
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butyl 2-butylhexanoate;stannane
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propanoyl 2-butylheptanoate
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stannane;sulfanyl 2-butylhexanoate
CID 173108176
methyl 2-undecyltridecanoate
CID 176610383
2-hydroxyethyl 2-propylhexanoate
CID 58491956
2-methylhexyl propanoate
CID 14933483

Frequently Asked Questions

What is the IUPAC name of CID 174835009?
The IUPAC name of CID 174835009 (CID 174835009) is not available.
What is the SMILES notation for CID 174835009?
The canonical SMILES for CID 174835009 is [B]OC(=O)C(CCCC)CCNC(C)C.
What is the InChIKey of CID 174835009?
The InChIKey is SDEJUHPADWYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO2/c1-4-5-6-10(11(14)15-12)7-8-13-9(2)3/h9-10,13H,4-8H2,1-3H3.
What are the key properties of CID 174835009?
CID 174835009 has a molecular weight of 211.11 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174835009 is sourced from PubChem (CID 174835009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).