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

C10H14O2 — CID 12596370

IUPAC1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCOC1=CCC(CC(C)=O)C=C1
InChIInChI=1S/C10H14O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5-6,9H,4,7H2,1-2H3
InChIKeyUVACVEBXCUSTJF-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds3

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

1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one (PubChem CID 12596370) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one
PubChem CID12596370
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one
SMILESCOC1=CCC(CC(C)=O)C=C1
InChIInChI=1S/C10H14O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5-6,9H,4,7H2,1-2H3
InChIKeyUVACVEBXCUSTJF-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The IUPAC name of 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one (CID 12596370) is 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The canonical SMILES for 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one is COC1=CCC(CC(C)=O)C=C1.
What is the InChIKey of 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one?
The InChIKey is UVACVEBXCUSTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5-6,9H,4,7H2,1-2H3.
What are the key properties of 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one?
1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxycyclohexa-2,4-dien-1-yl)propan-2-one is sourced from PubChem (CID 12596370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).