2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C14H20O2 — CID 90385078

IUPAC2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1cccc(C(C)C)cc1=O
InChIInChI=1S/C14H20O2/c1-4-5-9-16-14-8-6-7-12(11(2)3)10-13(14)15/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyVTXQXSSFNUOXQS-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.35
Rot. Bonds5

About 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 90385078) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID90385078
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1cccc(C(C)C)cc1=O
InChIInChI=1S/C14H20O2/c1-4-5-9-16-14-8-6-7-12(11(2)3)10-13(14)15/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyVTXQXSSFNUOXQS-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.35
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-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 90385078) is 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is CCCCOc1cccc(C(C)C)cc1=O.
What is the InChIKey of 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is VTXQXSSFNUOXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-5-9-16-14-8-6-7-12(11(2)3)10-13(14)15/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 90385078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).