3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one

C26H42O2 — CID 157328915

IUPAC3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one
SMILESCCCCCC1CC2C=CC(C2)C1=O.CCCCCC1CC2CCC(C2)C1=O
InChIInChI=1S/C13H22O.C13H20O/c2*1-2-3-4-5-11-8-10-6-7-12(9-10)13(11)14/h10-12H,2-9H2,1H3;6-7,10-12H,2-5,8-9H2,1H3
InChIKeyBFBBNSMVMOZCHC-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.92
Rot. Bonds8

About 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one

3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one (PubChem CID 157328915) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one
PubChem CID157328915
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Name3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one
SMILESCCCCCC1CC2C=CC(C2)C1=O.CCCCCC1CC2CCC(C2)C1=O
InChIInChI=1S/C13H22O.C13H20O/c2*1-2-3-4-5-11-8-10-6-7-12(9-10)13(11)14/h10-12H,2-9H2,1H3;6-7,10-12H,2-5,8-9H2,1H3
InChIKeyBFBBNSMVMOZCHC-UHFFFAOYSA-N
XLogP6.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one (CID 157328915) is 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one is CCCCCC1CC2C=CC(C2)C1=O.CCCCCC1CC2CCC(C2)C1=O.
What is the InChIKey of 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is BFBBNSMVMOZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O.C13H20O/c2*1-2-3-4-5-11-8-10-6-7-12(9-10)13(11)14/h10-12H,2-9H2,1H3;6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one?
3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 386.62 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylbicyclo[3.2.1]octan-2-one;3-pentylbicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 157328915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).