2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran

C27H47BO — CID 10810886

IUPAC2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran
SMILESCc1ccc(CCCCCCCCCCCCCCB2C3CCCC2CCC3)o1
InChIInChI=1S/C27H47BO/c1-24-21-22-27(29-24)20-12-10-8-6-4-2-3-5-7-9-11-13-23-28-25-16-14-17-26(28)19-15-18-25/h21-22,25-26H,2-20,23H2,1H3
InChIKeyAOQNCSZIHVCXSY-UHFFFAOYSA-N
MW398.48 g/mol
LogP9.41
Rot. Bonds15

About 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran

2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran (PubChem CID 10810886) has the molecular formula C27H47BO and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran.

Molecular Properties

Compound Name2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran
PubChem CID10810886
Molecular FormulaC27H47BO
Molecular Weight398.48 g/mol
Exact Mass398.37
IUPAC Name2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran
SMILESCc1ccc(CCCCCCCCCCCCCCB2C3CCCC2CCC3)o1
InChIInChI=1S/C27H47BO/c1-24-21-22-27(29-24)20-12-10-8-6-4-2-3-5-7-9-11-13-23-28-25-16-14-17-26(28)19-15-18-25/h21-22,25-26H,2-20,23H2,1H3
InChIKeyAOQNCSZIHVCXSY-UHFFFAOYSA-N
XLogP9.41
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-(5-methylfuran-2-yl)propane-1-thiol
CID 83694727
9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
CID 14172418
[5-(9-borabicyclo[3.3.1]nonan-9-yl)-1,1-dideuteriopentoxy]-tert-butyl-diphenylsilane
CID 11662339
2-methyl-5-(4,4,4-trifluorobutyl)furan
CID 142883029
trans-(1S,2S)-2-[(5-methylfuran-2-yl)methyl]cyclopentan-1-amine
CID 7035016
1-[4-(5-methylfuran-2-yl)butyl]piperazine
CID 116928635
9-(5-methylfuran-2-yl)nonyl 4-methylbenzenesulfonate
CID 102332319
5-(9-borabicyclo[3.3.1]nonan-9-yl)pentoxy-tri(propan-2-yl)silane
CID 102134711
2-methyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine
CID 130718603
ethane;2-(5-methylfuran-2-yl)ethanol
CID 142104864
cyclopropane;ethane;2-ethyl-5-methylfuran
CID 142234007
1-[3-(5-methylfuran-2-yl)propyl]piperazine
CID 82161568

Frequently Asked Questions

What is the IUPAC name of 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran?
The IUPAC name of 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran (CID 10810886) is 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran.
What is the SMILES notation for 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran?
The canonical SMILES for 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran is Cc1ccc(CCCCCCCCCCCCCCB2C3CCCC2CCC3)o1.
What is the InChIKey of 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran?
The InChIKey is AOQNCSZIHVCXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47BO/c1-24-21-22-27(29-24)20-12-10-8-6-4-2-3-5-7-9-11-13-23-28-25-16-14-17-26(28)19-15-18-25/h21-22,25-26H,2-20,23H2,1H3.
What are the key properties of 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran?
2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran has a molecular weight of 398.48 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(9-borabicyclo[3.3.1]nonan-9-yl)tetradecyl]-5-methylfuran is sourced from PubChem (CID 10810886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).