1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one

C15H20O3 — CID 65167309

IUPAC1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
SMILESCOc1cccc(C(=O)CCCC2CCCO2)c1
InChIInChI=1S/C15H20O3/c1-17-14-7-2-5-12(11-14)15(16)9-3-6-13-8-4-10-18-13/h2,5,7,11,13H,3-4,6,8-10H2,1H3
InChIKeyBTRGWZOCFRSCPQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.23
Rot. Bonds6

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

1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one (PubChem CID 65167309) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
PubChem CID65167309
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
SMILESCOc1cccc(C(=O)CCCC2CCCO2)c1
InChIInChI=1S/C15H20O3/c1-17-14-7-2-5-12(11-14)15(16)9-3-6-13-8-4-10-18-13/h2,5,7,11,13H,3-4,6,8-10H2,1H3
InChIKeyBTRGWZOCFRSCPQ-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-N,N-bis(oxolan-2-ylmethyl)benzamide
CID 51090259
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
3-methoxy-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000631
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154683
4-(oxolan-2-yl)-1-quinolin-6-ylbutan-1-one
CID 65167269
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one (CID 65167309) is 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one is COc1cccc(C(=O)CCCC2CCCO2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one?
The InChIKey is BTRGWZOCFRSCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-17-14-7-2-5-12(11-14)15(16)9-3-6-13-8-4-10-18-13/h2,5,7,11,13H,3-4,6,8-10H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one?
1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one has a molecular weight of 248.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 65167309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).