1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone

C13H20O2 — CID 67461946

IUPAC1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCCCCC1(OC)C=CC(C(C)=O)=CC1
InChIInChI=1S/C13H20O2/c1-4-5-8-13(15-3)9-6-12(7-10-13)11(2)14/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyCLIMHRLILOWRDY-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds5

About 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone

1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 67461946) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
PubChem CID67461946
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCCCCC1(OC)C=CC(C(C)=O)=CC1
InChIInChI=1S/C13H20O2/c1-4-5-8-13(15-3)9-6-12(7-10-13)11(2)14/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyCLIMHRLILOWRDY-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone (CID 67461946) is 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone is CCCCC1(OC)C=CC(C(C)=O)=CC1.
What is the InChIKey of 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is CLIMHRLILOWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-8-13(15-3)9-6-12(7-10-13)11(2)14/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone?
1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 208.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 67461946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).