1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone

C12H18O2 — CID 118137096

IUPAC1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCCCCOC1=CC=C(C(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeySUAJWTKEAAOPOS-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds5

About 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone

1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone (PubChem CID 118137096) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone
PubChem CID118137096
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone
SMILESCCCCOC1=CC=C(C(C)=O)CC1
InChIInChI=1S/C12H18O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5,7H,3-4,6,8-9H2,1-2H3
InChIKeySUAJWTKEAAOPOS-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
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 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone?
The IUPAC name of 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone (CID 118137096) is 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone is CCCCOC1=CC=C(C(C)=O)CC1.
What is the InChIKey of 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone?
The InChIKey is SUAJWTKEAAOPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5,7H,3-4,6,8-9H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone?
1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexa-1,3-dien-1-yl)ethanone is sourced from PubChem (CID 118137096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).