1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione

C14H18O3 — CID 94686155

IUPAC1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
SMILESCCC(=O)C(=O)c1cc(C(C)C)ccc1OC
InChIInChI=1S/C14H18O3/c1-5-12(15)14(16)11-8-10(9(2)3)6-7-13(11)17-4/h6-9H,5H2,1-4H3
InChIKeyDPWIZWKQXVZSIW-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.98
Rot. Bonds5

About 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione

1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione (PubChem CID 94686155) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione.

Molecular Properties

Compound Name1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
PubChem CID94686155
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione
SMILESCCC(=O)C(=O)c1cc(C(C)C)ccc1OC
InChIInChI=1S/C14H18O3/c1-5-12(15)14(16)11-8-10(9(2)3)6-7-13(11)17-4/h6-9H,5H2,1-4H3
InChIKeyDPWIZWKQXVZSIW-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.98
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'}

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Related Compounds

1-(2-methoxy-5-propan-2-ylphenyl)pentane-1,4-dione
CID 94689449
2-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 82053950
2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
CID 116923029
1-(2-methoxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 82282797
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 94685963
3-amino-4-(2-methoxy-5-propan-2-ylphenyl)-4-oxobutanoic acid
CID 82349179
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110805992
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
1-(2-methoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053961
(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801424
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione?
The IUPAC name of 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione (CID 94686155) is 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione.
What is the SMILES notation for 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione?
The canonical SMILES for 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione is CCC(=O)C(=O)c1cc(C(C)C)ccc1OC.
What is the InChIKey of 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione?
The InChIKey is DPWIZWKQXVZSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-5-12(15)14(16)11-8-10(9(2)3)6-7-13(11)17-4/h6-9H,5H2,1-4H3.
What are the key properties of 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione?
1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione has a molecular weight of 234.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-propan-2-ylphenyl)butane-1,2-dione is sourced from PubChem (CID 94686155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).