CID 46890896

C17H26O4 — CID 46890896

IUPAC—
SMILESOCC12CC3CC(C1)C1(OOC4(CCCCC4)O1)C(C3)C2
InChIInChI=1S/C17H26O4/c18-11-15-8-12-6-13(9-15)17(14(7-12)10-15)19-16(20-21-17)4-2-1-3-5-16/h12-14,18H,1-11H2
InChIKeyBINIRIGZTGEDBI-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.14
Rot. Bonds1

About CID 46890896

CID 46890896 (PubChem CID 46890896) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol.

Molecular Properties

Compound NameCID 46890896
PubChem CID46890896
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name—
SMILESOCC12CC3CC(C1)C1(OOC4(CCCCC4)O1)C(C3)C2
InChIInChI=1S/C17H26O4/c18-11-15-8-12-6-13(9-15)17(14(7-12)10-15)19-16(20-21-17)4-2-1-3-5-16/h12-14,18H,1-11H2
InChIKeyBINIRIGZTGEDBI-UHFFFAOYSA-N
XLogP3.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 46890896?
The IUPAC name of CID 46890896 (CID 46890896) is not available.
What is the SMILES notation for CID 46890896?
The canonical SMILES for CID 46890896 is OCC12CC3CC(C1)C1(OOC4(CCCCC4)O1)C(C3)C2.
What is the InChIKey of CID 46890896?
The InChIKey is BINIRIGZTGEDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c18-11-15-8-12-6-13(9-15)17(14(7-12)10-15)19-16(20-21-17)4-2-1-3-5-16/h12-14,18H,1-11H2.
What are the key properties of CID 46890896?
CID 46890896 has a molecular weight of 294.39 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46890896 is sourced from PubChem (CID 46890896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).