2-butoxycyclohepta-2,4,6-trien-1-one

C11H14O2 — CID 90385077

IUPAC2-butoxycyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1cccccc1=O
InChIInChI=1S/C11H14O2/c1-2-3-9-13-11-8-6-4-5-7-10(11)12/h4-8H,2-3,9H2,1H3
InChIKeyORPHSESWJQYCTG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.23
Rot. Bonds4

About 2-butoxycyclohepta-2,4,6-trien-1-one

2-butoxycyclohepta-2,4,6-trien-1-one (PubChem CID 90385077) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-butoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butoxycyclohepta-2,4,6-trien-1-one
PubChem CID90385077
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-butoxycyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1cccccc1=O
InChIInChI=1S/C11H14O2/c1-2-3-9-13-11-8-6-4-5-7-10(11)12/h4-8H,2-3,9H2,1H3
InChIKeyORPHSESWJQYCTG-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.23
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-butoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butoxycyclohepta-2,4,6-trien-1-one (CID 90385077) is 2-butoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butoxycyclohepta-2,4,6-trien-1-one is CCCCOc1cccccc1=O.
What is the InChIKey of 2-butoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ORPHSESWJQYCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-9-13-11-8-6-4-5-7-10(11)12/h4-8H,2-3,9H2,1H3.
What are the key properties of 2-butoxycyclohepta-2,4,6-trien-1-one?
2-butoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 90385077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).