2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate

C16H29BO2 — CID 21339495

IUPAC2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate
SMILESCC(C)COC(=O)CCCB1C2CCCC1CCC2
InChIInChI=1S/C16H29BO2/c1-13(2)12-19-16(18)10-5-11-17-14-6-3-7-15(17)9-4-8-14/h13-15H,3-12H2,1-2H3
InChIKeyMKKNBNMGIBFAAV-UHFFFAOYSA-N
MW264.22 g/mol
LogP4.57
Rot. Bonds6

About 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate

2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate (PubChem CID 21339495) has the molecular formula C16H29BO2 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate
PubChem CID21339495
Molecular FormulaC16H29BO2
Molecular Weight264.22 g/mol
Exact Mass264.23
IUPAC Name2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate
SMILESCC(C)COC(=O)CCCB1C2CCCC1CCC2
InChIInChI=1S/C16H29BO2/c1-13(2)12-19-16(18)10-5-11-17-14-6-3-7-15(17)9-4-8-14/h13-15H,3-12H2,1-2H3
InChIKeyMKKNBNMGIBFAAV-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(9-borabicyclo[3.3.1]nonan-9-yl)pentanoate
CID 101226405
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
2-methylpropyl 5-ethoxypentanoate
CID 134561758
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
2-methylpropyl 5-methoxypentanoate
CID 134561762
10-O-(2-chloropropyl) 1-O-(2-methylpropyl) decanedioate
CID 91739454
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
9-[10-(9-borabicyclo[3.3.1]nonan-9-yl)decyl]-9-borabicyclo[3.3.1]nonane
CID 578804
2-methylpropyl 3-fluoropropanoate
CID 140916120
5-O-(1,3-dioxan-5-yl) 1-O-(2-methylpropyl) pentanedioate
CID 141453639
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate?
The IUPAC name of 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate (CID 21339495) is 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate.
What is the SMILES notation for 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate?
The canonical SMILES for 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate is CC(C)COC(=O)CCCB1C2CCCC1CCC2.
What is the InChIKey of 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate?
The InChIKey is MKKNBNMGIBFAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BO2/c1-13(2)12-19-16(18)10-5-11-17-14-6-3-7-15(17)9-4-8-14/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate?
2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate has a molecular weight of 264.22 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(9-borabicyclo[3.3.1]nonan-9-yl)butanoate is sourced from PubChem (CID 21339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).