1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one

C16H22O4 — CID 65155375

IUPAC1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
SMILESCOc1ccc(CC(=O)CCC2CCCO2)cc1OC
InChIInChI=1S/C16H22O4/c1-18-15-8-5-12(11-16(15)19-2)10-13(17)6-7-14-4-3-9-20-14/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3
InChIKeyFLDCPFDTXOKYHH-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.77
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one

1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 65155375) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
PubChem CID65155375
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
SMILESCOc1ccc(CC(=O)CCC2CCCO2)cc1OC
InChIInChI=1S/C16H22O4/c1-18-15-8-5-12(11-16(15)19-2)10-13(17)6-7-14-4-3-9-20-14/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3
InChIKeyFLDCPFDTXOKYHH-UHFFFAOYSA-N
XLogP2.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045599
2-[2-[4-(chloromethyl)-2-methoxyphenoxy]ethyl]oxolane
CID 65162791
N-[(3,4-dimethoxyphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994259

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one (CID 65155375) is 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one is COc1ccc(CC(=O)CCC2CCCO2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is FLDCPFDTXOKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-18-15-8-5-12(11-16(15)19-2)10-13(17)6-7-14-4-3-9-20-14/h5,8,11,14H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one?
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 278.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 65155375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).