propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene

C12H16O4 — CID 175025217

IUPACpropan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(C)=O.COc1c2cc-2c(OC)c1OC
InChIInChI=1S/C9H10O3.C3H6O/c1-10-7-5-4-6(5)8(11-2)9(7)12-3;1-3(2)4/h4H,1-3H3;1-2H3
InChIKeyKCWLBGDBKPQIPJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.29
Rot. Bonds3

About propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene

propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 175025217) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Namepropan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID175025217
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namepropan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCC(C)=O.COc1c2cc-2c(OC)c1OC
InChIInChI=1S/C9H10O3.C3H6O/c1-10-7-5-4-6(5)8(11-2)9(7)12-3;1-3(2)4/h4H,1-3H3;1-2H3
InChIKeyKCWLBGDBKPQIPJ-UHFFFAOYSA-N
XLogP2.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl acetate;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene
CID 69151996
acetyl chloride;2,3-dimethoxybicyclo[2.2.0]hexa-1,3,5-triene
CID 87951546
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
1,2,3,4,5,6,7,8-octamethoxyanthracene
CID 174988413
acetyl chloride;2,3-dimethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 87951473
1-(3-acetyl-4-methoxy-5-methylphenyl)ethanone
CID 158699125
CID 88884522
CID 88884522
1-(3-tert-butyl-5-chloro-2-methoxyphenyl)ethanone
CID 117354240
1-(10-methoxyanthracen-9-yl)ethanone
CID 176915779
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
1-(2-bromo-6-methoxy-3,5-dimethylphenyl)ethanone
CID 84709029

Frequently Asked Questions

What is the IUPAC name of propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene (CID 175025217) is propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene is CC(C)=O.COc1c2cc-2c(OC)c1OC.
What is the InChIKey of propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is KCWLBGDBKPQIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C3H6O/c1-10-7-5-4-6(5)8(11-2)9(7)12-3;1-3(2)4/h4H,1-3H3;1-2H3.
What are the key properties of propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene?
propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 224.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;2,3,4-trimethoxybicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 175025217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).