1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane

C17H32 — CID 158792530

IUPAC1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane
SMILESCC(C)CCC12CCCC(CC(C(C)C)C1)C2
InChIInChI=1S/C17H32/c1-13(2)7-9-17-8-5-6-15(11-17)10-16(12-17)14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyISLMDFQIZHZKLQ-UHFFFAOYSA-N
MW236.44 g/mol
LogP5.67
Rot. Bonds4

About 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane

1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane (PubChem CID 158792530) has the molecular formula C17H32 and a molecular weight of 236.44 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane
PubChem CID158792530
Molecular FormulaC17H32
Molecular Weight236.44 g/mol
Exact Mass236.25
IUPAC Name1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane
SMILESCC(C)CCC12CCCC(CC(C(C)C)C1)C2
InChIInChI=1S/C17H32/c1-13(2)7-9-17-8-5-6-15(11-17)10-16(12-17)14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyISLMDFQIZHZKLQ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane?
The IUPAC name of 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane (CID 158792530) is 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane.
What is the SMILES notation for 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane?
The canonical SMILES for 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane is CC(C)CCC12CCCC(CC(C(C)C)C1)C2.
What is the InChIKey of 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane?
The InChIKey is ISLMDFQIZHZKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32/c1-13(2)7-9-17-8-5-6-15(11-17)10-16(12-17)14(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane?
1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane has a molecular weight of 236.44 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-propan-2-ylbicyclo[3.3.1]nonane is sourced from PubChem (CID 158792530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).