1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione

C13H16O3 — CID 123505064

IUPAC1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione
SMILESC=C(C)C(=O)CC(=O)C1=CCCC=C1OC
InChIInChI=1S/C13H16O3/c1-9(2)11(14)8-12(15)10-6-4-5-7-13(10)16-3/h6-7H,1,4-5,8H2,2-3H3
InChIKeyPZJYAMCBLVNLGC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione

1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione (PubChem CID 123505064) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione
PubChem CID123505064
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione
SMILESC=C(C)C(=O)CC(=O)C1=CCCC=C1OC
InChIInChI=1S/C13H16O3/c1-9(2)11(14)8-12(15)10-6-4-5-7-13(10)16-3/h6-7H,1,4-5,8H2,2-3H3
InChIKeyPZJYAMCBLVNLGC-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione?
The IUPAC name of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione (CID 123505064) is 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione.
What is the SMILES notation for 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione?
The canonical SMILES for 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione is C=C(C)C(=O)CC(=O)C1=CCCC=C1OC.
What is the InChIKey of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione?
The InChIKey is PZJYAMCBLVNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)11(14)8-12(15)10-6-4-5-7-13(10)16-3/h6-7H,1,4-5,8H2,2-3H3.
What are the key properties of 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione?
1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxycyclohexa-1,5-dien-1-yl)-4-methylpent-4-ene-1,3-dione is sourced from PubChem (CID 123505064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).