4-methoxy-1-(oxolan-2-yl)butan-2-one

C9H16O3 — CID 62620585

IUPAC4-methoxy-1-(oxolan-2-yl)butan-2-one
SMILESCOCCC(=O)CC1CCCO1
InChIInChI=1S/C9H16O3/c1-11-6-4-8(10)7-9-3-2-5-12-9/h9H,2-7H2,1H3
InChIKeyUYOIROGEFXXCMM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.16
Rot. Bonds5

About 4-methoxy-1-(oxolan-2-yl)butan-2-one

4-methoxy-1-(oxolan-2-yl)butan-2-one (PubChem CID 62620585) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-methoxy-1-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-methoxy-1-(oxolan-2-yl)butan-2-one
PubChem CID62620585
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-methoxy-1-(oxolan-2-yl)butan-2-one
SMILESCOCCC(=O)CC1CCCO1
InChIInChI=1S/C9H16O3/c1-11-6-4-8(10)7-9-3-2-5-12-9/h9H,2-7H2,1H3
InChIKeyUYOIROGEFXXCMM-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxyethyl)-2-(oxolan-2-yl)acetamide
CID 110696561
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
5-methyl-1-(oxan-2-yl)hex-5-en-2-one
CID 114473726
N-(2-methoxyethyl)-2-(oxan-2-yl)acetamide
CID 110407614
1-methylsulfonyl-3-(oxolan-2-yl)propan-2-one
CID 114998406
2-[2-(2-methoxyethoxy)ethoxymethyl]oxolane
CID 157159519
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
4-oxopentyl 2-(oxolan-2-yl)acetate
CID 78875192
4-methyl-1-(oxolan-2-yl)hexan-2-one
CID 62621142
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
2-(2-methoxyethylamino)-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 119670121
1,1,1-trifluoro-3-(oxolan-2-yl)propan-2-one
CID 62963522

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(oxolan-2-yl)butan-2-one?
The IUPAC name of 4-methoxy-1-(oxolan-2-yl)butan-2-one (CID 62620585) is 4-methoxy-1-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-methoxy-1-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 4-methoxy-1-(oxolan-2-yl)butan-2-one is COCCC(=O)CC1CCCO1.
What is the InChIKey of 4-methoxy-1-(oxolan-2-yl)butan-2-one?
The InChIKey is UYOIROGEFXXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-11-6-4-8(10)7-9-3-2-5-12-9/h9H,2-7H2,1H3.
What are the key properties of 4-methoxy-1-(oxolan-2-yl)butan-2-one?
4-methoxy-1-(oxolan-2-yl)butan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 62620585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).