4-acetyl-4-butylcyclohexa-2,5-dien-1-one

C12H16O2 — CID 121009447

IUPAC4-acetyl-4-butylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(C(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C12H16O2/c1-3-4-7-12(10(2)13)8-5-11(14)6-9-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRPQPUVZJCHFYQY-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.45
Rot. Bonds4

About 4-acetyl-4-butylcyclohexa-2,5-dien-1-one

4-acetyl-4-butylcyclohexa-2,5-dien-1-one (PubChem CID 121009447) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-acetyl-4-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-acetyl-4-butylcyclohexa-2,5-dien-1-one
PubChem CID121009447
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-acetyl-4-butylcyclohexa-2,5-dien-1-one
SMILESCCCCC1(C(C)=O)C=CC(=O)C=C1
InChIInChI=1S/C12H16O2/c1-3-4-7-12(10(2)13)8-5-11(14)6-9-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRPQPUVZJCHFYQY-UHFFFAOYSA-N
XLogP2.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-acetyl-4-butylcyclohexa-2,5-dien-1-one (CID 121009447) is 4-acetyl-4-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-acetyl-4-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-acetyl-4-butylcyclohexa-2,5-dien-1-one is CCCCC1(C(C)=O)C=CC(=O)C=C1.
What is the InChIKey of 4-acetyl-4-butylcyclohexa-2,5-dien-1-one?
The InChIKey is RPQPUVZJCHFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-4-7-12(10(2)13)8-5-11(14)6-9-12/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-acetyl-4-butylcyclohexa-2,5-dien-1-one?
4-acetyl-4-butylcyclohexa-2,5-dien-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 121009447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).