4-butyl-3-methoxycyclohexa-2,4-dien-1-one

C11H16O2 — CID 141398364

IUPAC4-butyl-3-methoxycyclohexa-2,4-dien-1-one
SMILESCCCCC1=CCC(=O)C=C1OC
InChIInChI=1S/C11H16O2/c1-3-4-5-9-6-7-10(12)8-11(9)13-2/h6,8H,3-5,7H2,1-2H3
InChIKeyVXQKLQPAHVRIKL-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds4

About 4-butyl-3-methoxycyclohexa-2,4-dien-1-one

4-butyl-3-methoxycyclohexa-2,4-dien-1-one (PubChem CID 141398364) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-butyl-3-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-butyl-3-methoxycyclohexa-2,4-dien-1-one
PubChem CID141398364
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-butyl-3-methoxycyclohexa-2,4-dien-1-one
SMILESCCCCC1=CCC(=O)C=C1OC
InChIInChI=1S/C11H16O2/c1-3-4-5-9-6-7-10(12)8-11(9)13-2/h6,8H,3-5,7H2,1-2H3
InChIKeyVXQKLQPAHVRIKL-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-butyl-3-methoxycyclohexa-2,4-dien-1-one (CID 141398364) is 4-butyl-3-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-butyl-3-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-butyl-3-methoxycyclohexa-2,4-dien-1-one is CCCCC1=CCC(=O)C=C1OC.
What is the InChIKey of 4-butyl-3-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is VXQKLQPAHVRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-9-6-7-10(12)8-11(9)13-2/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 4-butyl-3-methoxycyclohexa-2,4-dien-1-one?
4-butyl-3-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141398364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).