1-(4-methoxyphenyl)hexane-1,2-dione

C13H16O3 — CID 122382011

IUPAC1-(4-methoxyphenyl)hexane-1,2-dione
SMILESCCCCC(=O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-3-4-5-12(14)13(15)10-6-8-11(16-2)9-7-10/h6-9H,3-5H2,1-2H3
InChIKeyGPVAOHGMIGXRPJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.64
Rot. Bonds6

About 1-(4-methoxyphenyl)hexane-1,2-dione

1-(4-methoxyphenyl)hexane-1,2-dione (PubChem CID 122382011) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)hexane-1,2-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)hexane-1,2-dione
PubChem CID122382011
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(4-methoxyphenyl)hexane-1,2-dione
SMILESCCCCC(=O)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H16O3/c1-3-4-5-12(14)13(15)10-6-8-11(16-2)9-7-10/h6-9H,3-5H2,1-2H3
InChIKeyGPVAOHGMIGXRPJ-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)hexane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
4-methoxy-N-pentanoylbenzamide
CID 175364766
(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
CID 10937121
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
CID 10730196
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
[2-(4-methoxyphenyl)acetyl] pentanoate
CID 91448797
ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
CID 122402047
1,4-dimethoxybenzene;octan-3-one
CID 174621330
1-[(E)-dec-5-en-5-yl]-4-methoxybenzene
CID 102307360
N,N-dibutyl-4-methoxybenzamide
CID 2163395

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)hexane-1,2-dione?
The IUPAC name of 1-(4-methoxyphenyl)hexane-1,2-dione (CID 122382011) is 1-(4-methoxyphenyl)hexane-1,2-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)hexane-1,2-dione?
The canonical SMILES for 1-(4-methoxyphenyl)hexane-1,2-dione is CCCCC(=O)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)hexane-1,2-dione?
The InChIKey is GPVAOHGMIGXRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-5-12(14)13(15)10-6-8-11(16-2)9-7-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)hexane-1,2-dione?
1-(4-methoxyphenyl)hexane-1,2-dione has a molecular weight of 220.27 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)hexane-1,2-dione is sourced from PubChem (CID 122382011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).