2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one

C15H22O2 — CID 70294240

IUPAC2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one
SMILESCC(C)CCCOC1=C2CCCC(C=C1)C2=O
InChIInChI=1S/C15H22O2/c1-11(2)5-4-10-17-14-9-8-12-6-3-7-13(14)15(12)16/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyGCAMUSMAWDRTAC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds5

About 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one

2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one (PubChem CID 70294240) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one.

Molecular Properties

Compound Name2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one
PubChem CID70294240
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one
SMILESCC(C)CCCOC1=C2CCCC(C=C1)C2=O
InChIInChI=1S/C15H22O2/c1-11(2)5-4-10-17-14-9-8-12-6-3-7-13(14)15(12)16/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyGCAMUSMAWDRTAC-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one?
The IUPAC name of 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one (CID 70294240) is 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one.
What is the SMILES notation for 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one?
The canonical SMILES for 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one is CC(C)CCCOC1=C2CCCC(C=C1)C2=O.
What is the InChIKey of 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one?
The InChIKey is GCAMUSMAWDRTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(2)5-4-10-17-14-9-8-12-6-3-7-13(14)15(12)16/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one?
2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one has a molecular weight of 234.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentoxy)bicyclo[3.3.1]nona-1,3-dien-9-one is sourced from PubChem (CID 70294240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).