CID 139497236

C16H26O4 — CID 139497236

IUPAC—
SMILESCC1CC2CCCC(C2)C12OOC1(CCCC(O)C1)O2
InChIInChI=1S/C16H26O4/c1-11-8-12-4-2-5-13(9-12)16(11)18-15(19-20-16)7-3-6-14(17)10-15/h11-14,17H,2-10H2,1H3
InChIKeyMVQIHYQYLZVTSA-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.14
Rot. Bonds

About CID 139497236

CID 139497236 (PubChem CID 139497236) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol.

Molecular Properties

Compound NameCID 139497236
PubChem CID139497236
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name—
SMILESCC1CC2CCCC(C2)C12OOC1(CCCC(O)C1)O2
InChIInChI=1S/C16H26O4/c1-11-8-12-4-2-5-13(9-12)16(11)18-15(19-20-16)7-3-6-14(17)10-15/h11-14,17H,2-10H2,1H3
InChIKeyMVQIHYQYLZVTSA-UHFFFAOYSA-N
XLogP3.14
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
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 139497236?
The IUPAC name of CID 139497236 (CID 139497236) is not available.
What is the SMILES notation for CID 139497236?
The canonical SMILES for CID 139497236 is CC1CC2CCCC(C2)C12OOC1(CCCC(O)C1)O2.
What is the InChIKey of CID 139497236?
The InChIKey is MVQIHYQYLZVTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11-8-12-4-2-5-13(9-12)16(11)18-15(19-20-16)7-3-6-14(17)10-15/h11-14,17H,2-10H2,1H3.
What are the key properties of CID 139497236?
CID 139497236 has a molecular weight of 282.38 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139497236 is sourced from PubChem (CID 139497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).