1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione

C14H18O4 — CID 156703603

IUPAC1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
SMILESCCCCOc1ccc(OC)cc1C(=O)C(C)=O
InChIInChI=1S/C14H18O4/c1-4-5-8-18-13-7-6-11(17-3)9-12(13)14(16)10(2)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyXICANOBJATUEJO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.65
Rot. Bonds7

About 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione

1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione (PubChem CID 156703603) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
PubChem CID156703603
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
SMILESCCCCOc1ccc(OC)cc1C(=O)C(C)=O
InChIInChI=1S/C14H18O4/c1-4-5-8-18-13-7-6-11(17-3)9-12(13)14(16)10(2)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyXICANOBJATUEJO-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
butyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266594
2,5-didodecoxybenzoic acid
CID 168826367
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
2-(3-aminopropoxy)-5-methoxy-N,N-dimethylbenzamide
CID 118770535
1-O-heptyl 4-O-[6-[4-methoxy-2-[6-(2-methylprop-2-enoyloxy)hexoxycarbonyl]phenoxy]hexyl] butanedioate
CID 59147863
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 107263247
5-methoxy-2-undecoxybenzaldehyde
CID 15617492

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione?
The IUPAC name of 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione (CID 156703603) is 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione.
What is the SMILES notation for 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione?
The canonical SMILES for 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione is CCCCOc1ccc(OC)cc1C(=O)C(C)=O.
What is the InChIKey of 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione?
The InChIKey is XICANOBJATUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-5-8-18-13-7-6-11(17-3)9-12(13)14(16)10(2)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione?
1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione has a molecular weight of 250.29 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione is sourced from PubChem (CID 156703603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).