4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one

C11H16O2 — CID 11834165

IUPAC4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one
SMILESCOC1=CCC(CCC(C)=O)C=C1
InChIInChI=1S/C11H16O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyVRHLGAQTHVMNIR-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.46
Rot. Bonds4

About 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one

4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one (PubChem CID 11834165) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one
PubChem CID11834165
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one
SMILESCOC1=CCC(CCC(C)=O)C=C1
InChIInChI=1S/C11H16O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5,7-8,10H,3-4,6H2,1-2H3
InChIKeyVRHLGAQTHVMNIR-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one?
The IUPAC name of 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one (CID 11834165) is 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one.
What is the SMILES notation for 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one?
The canonical SMILES for 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one is COC1=CCC(CCC(C)=O)C=C1.
What is the InChIKey of 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one?
The InChIKey is VRHLGAQTHVMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5,7-8,10H,3-4,6H2,1-2H3.
What are the key properties of 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one?
4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxycyclohexa-2,4-dien-1-yl)butan-2-one is sourced from PubChem (CID 11834165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).