methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate

C14H25BO2 — CID 101226405

IUPACmethyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate
SMILESCOC(=O)CCCCB1C2CCCC1CCC2
InChIInChI=1S/C14H25BO2/c1-17-14(16)10-2-3-11-15-12-6-4-7-13(15)9-5-8-12/h12-13H,2-11H2,1H3
InChIKeyYNAPVPJHDNTXNR-UHFFFAOYSA-N
MW236.16 g/mol
LogP3.93
Rot. Bonds5

About methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate

methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate (PubChem CID 101226405) has the molecular formula C14H25BO2 and a molecular weight of 236.16 g/mol. Its IUPAC name is methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate
PubChem CID101226405
Molecular FormulaC14H25BO2
Molecular Weight236.16 g/mol
Exact Mass236.19
IUPAC Namemethyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate
SMILESCOC(=O)CCCCB1C2CCCC1CCC2
InChIInChI=1S/C14H25BO2/c1-17-14(16)10-2-3-11-15-12-6-4-7-13(15)9-5-8-12/h12-13H,2-11H2,1H3
InChIKeyYNAPVPJHDNTXNR-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate
CID 21339495
cyclohexanol;dimethyl hexanedioate
CID 19805859
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122
dimethyl 6,7-dioxododecanedioate
CID 71343651

Frequently Asked Questions

What is the IUPAC name of methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate?
The IUPAC name of methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate (CID 101226405) is methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate.
What is the SMILES notation for methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate?
The canonical SMILES for methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate is COC(=O)CCCCB1C2CCCC1CCC2.
What is the InChIKey of methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate?
The InChIKey is YNAPVPJHDNTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BO2/c1-17-14(16)10-2-3-11-15-12-6-4-7-13(15)9-5-8-12/h12-13H,2-11H2,1H3.
What are the key properties of methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate?
methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate has a molecular weight of 236.16 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate is sourced from PubChem (CID 101226405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).