3-[(3-formyloxolan-3-yl)methoxy]propanoic acid

C9H14O5 — CID 172612634

IUPAC3-[(3-formyloxolan-3-yl)methoxy]propanoic acid
SMILESO=CC1(COCCC(=O)O)CCOC1
InChIInChI=1S/C9H14O5/c10-5-9(2-4-14-7-9)6-13-3-1-8(11)12/h5H,1-4,6-7H2,(H,11,12)
InChIKeyVLTBBQAQGIXYAL-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.08
Rot. Bonds6

About 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid

3-[(3-formyloxolan-3-yl)methoxy]propanoic acid (PubChem CID 172612634) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name3-[(3-formyloxolan-3-yl)methoxy]propanoic acid
PubChem CID172612634
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-[(3-formyloxolan-3-yl)methoxy]propanoic acid
SMILESO=CC1(COCCC(=O)O)CCOC1
InChIInChI=1S/C9H14O5/c10-5-9(2-4-14-7-9)6-13-3-1-8(11)12/h5H,1-4,6-7H2,(H,11,12)
InChIKeyVLTBBQAQGIXYAL-UHFFFAOYSA-N
XLogP0.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol
CID 172612633
3-(ethoxymethyl)oxane-3-carbaldehyde
CID 165444430
2-(3-ethenyloxolan-3-yl)acetic acid
CID 165456918
3-[(1-hydroxycyclohexyl)methyl]oxolane-3-carbaldehyde
CID 130632300
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]oxolane-3-carbaldehyde
CID 82690939
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]oxolane-3-carbaldehyde
CID 55051211
5-[(3-methoxyoxolan-3-yl)methylamino]-5-oxopentanoic acid
CID 104759098
3-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340
4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
3-propyloxane-3-carbaldehyde
CID 19814202
3-[(4-methylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
CID 62277704

Frequently Asked Questions

What is the IUPAC name of 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid?
The IUPAC name of 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid (CID 172612634) is 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid.
What is the SMILES notation for 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid?
The canonical SMILES for 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid is O=CC1(COCCC(=O)O)CCOC1.
What is the InChIKey of 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid?
The InChIKey is VLTBBQAQGIXYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c10-5-9(2-4-14-7-9)6-13-3-1-8(11)12/h5H,1-4,6-7H2,(H,11,12).
What are the key properties of 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid?
3-[(3-formyloxolan-3-yl)methoxy]propanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-formyloxolan-3-yl)methoxy]propanoic acid is sourced from PubChem (CID 172612634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).