CID 20801828

C19H30O4 — CID 20801828

IUPAC—
SMILESCC(C)(O)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30O4/c1-17(2,20)14-3-5-18(6-4-14)21-19(23-22-18)15-8-12-7-13(10-15)11-16(19)9-12/h12-16,20H,3-11H2,1-2H3
InChIKeyXLURVHLXYOTPEM-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.77
Rot. Bonds1

About CID 20801828

CID 20801828 (PubChem CID 20801828) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol.

Molecular Properties

Compound NameCID 20801828
PubChem CID20801828
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name—
SMILESCC(C)(O)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H30O4/c1-17(2,20)14-3-5-18(6-4-14)21-19(23-22-18)15-8-12-7-13(10-15)11-16(19)9-12/h12-16,20H,3-11H2,1-2H3
InChIKeyXLURVHLXYOTPEM-UHFFFAOYSA-N
XLogP3.77
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.77
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 20801828?
The IUPAC name of CID 20801828 (CID 20801828) is not available.
What is the SMILES notation for CID 20801828?
The canonical SMILES for CID 20801828 is CC(C)(O)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 20801828?
The InChIKey is XLURVHLXYOTPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-17(2,20)14-3-5-18(6-4-14)21-19(23-22-18)15-8-12-7-13(10-15)11-16(19)9-12/h12-16,20H,3-11H2,1-2H3.
What are the key properties of CID 20801828?
CID 20801828 has a molecular weight of 322.45 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801828 is sourced from PubChem (CID 20801828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).