CID 59971479

C13H22O5 — CID 59971479

IUPAC—
SMILES[CH]OC(COCC=C)COCC1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-5-6-15-7-11(14-4)8-16-9-12-10-17-13(2,3)18-12/h4-5,11-12H,1,6-10H2,2-3H3
InChIKeyFYEWUADIGVCAKU-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.41
Rot. Bonds9

About CID 59971479

CID 59971479 (PubChem CID 59971479) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol.

Molecular Properties

Compound NameCID 59971479
PubChem CID59971479
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name—
SMILES[CH]OC(COCC=C)COCC1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-5-6-15-7-11(14-4)8-16-9-12-10-17-13(2,3)18-12/h4-5,11-12H,1,6-10H2,2-3H3
InChIKeyFYEWUADIGVCAKU-UHFFFAOYSA-N
XLogP1.41
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59971479?
The IUPAC name of CID 59971479 (CID 59971479) is not available.
What is the SMILES notation for CID 59971479?
The canonical SMILES for CID 59971479 is [CH]OC(COCC=C)COCC1COC(C)(C)O1.
What is the InChIKey of CID 59971479?
The InChIKey is FYEWUADIGVCAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-6-15-7-11(14-4)8-16-9-12-10-17-13(2,3)18-12/h4-5,11-12H,1,6-10H2,2-3H3.
What are the key properties of CID 59971479?
CID 59971479 has a molecular weight of 258.31 g/mol, XLogP of 1.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59971479 is sourced from PubChem (CID 59971479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).