cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol

C10H18Ce2O6 — CID 172612633

IUPACcerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol
SMILESCO.O=CC1(COCCC(=O)O)CCOC1.[Ce].[Ce]
InChIInChI=1S/C9H14O5.CH4O.2Ce/c10-5-9(2-4-14-7-9)6-13-3-1-8(11)12;1-2;;/h5H,1-4,6-7H2,(H,11,12);2H,1H3;;
InChIKeyONWHJYYCYULNQP-UHFFFAOYSA-N
MW514.48 g/mol
LogP-0.31
Rot. Bonds6

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

cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol (PubChem CID 172612633) has the molecular formula C10H18Ce2O6 and a molecular weight of 514.48 g/mol. Its IUPAC name is cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol.

Molecular Properties

Compound Namecerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol
PubChem CID172612633
Molecular FormulaC10H18Ce2O6
Molecular Weight514.48 g/mol
Exact Mass513.92
IUPAC Namecerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol
SMILESCO.O=CC1(COCCC(=O)O)CCOC1.[Ce].[Ce]
InChIInChI=1S/C9H14O5.CH4O.2Ce/c10-5-9(2-4-14-7-9)6-13-3-1-8(11)12;1-2;;/h5H,1-4,6-7H2,(H,11,12);2H,1H3;;
InChIKeyONWHJYYCYULNQP-UHFFFAOYSA-N
XLogP-0.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(3-formyloxolan-3-yl)methoxy]propanoic acid
CID 172612634
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-(3-methylbut-2-enyl)oxane-3-carbaldehyde
CID 130640340
3-propyloxane-3-carbaldehyde
CID 19814202
4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
5-[(3-methoxyoxolan-3-yl)methylamino]-5-oxopentanoic acid
CID 104759098
3-[(4-methylpiperazin-1-yl)methyl]oxolane-3-carbaldehyde
CID 62277704
3-(methoxymethyl)oxetane-3-carbaldehyde
CID 167724786
3-[[butyl(methyl)amino]methyl]oxolane-3-carbaldehyde
CID 62276558
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972

Frequently Asked Questions

What is the IUPAC name of cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol?
The IUPAC name of cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol (CID 172612633) is cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol.
What is the SMILES notation for cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol?
The canonical SMILES for cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol is CO.O=CC1(COCCC(=O)O)CCOC1.[Ce].[Ce].
What is the InChIKey of cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol?
The InChIKey is ONWHJYYCYULNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5.CH4O.2Ce/c10-5-9(2-4-14-7-9)6-13-3-1-8(11)12;1-2;;/h5H,1-4,6-7H2,(H,11,12);2H,1H3;;.
What are the key properties of cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol?
cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol has a molecular weight of 514.48 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;3-[(3-formyloxolan-3-yl)methoxy]propanoic acid;methanol is sourced from PubChem (CID 172612633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).