CID 138625635

C17H28O4 — CID 138625635

IUPAC—
SMILESCOC1CCC[C@]2(C1)OO[C@]1(O2)C(C)CC2CCCC1C2
InChIInChI=1S/C17H28O4/c1-12-9-13-5-3-6-14(10-13)17(12)19-16(20-21-17)8-4-7-15(11-16)18-2/h12-15H,3-11H2,1-2H3/t12?,13?,14?,15?,16-,17-/m1/s1
InChIKeyQCLODSHSTPVEHE-YOENJENRSA-N
MW296.41 g/mol
LogP3.79
Rot. Bonds1

About CID 138625635

CID 138625635 (PubChem CID 138625635) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol.

Molecular Properties

Compound NameCID 138625635
PubChem CID138625635
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name—
SMILESCOC1CCC[C@]2(C1)OO[C@]1(O2)C(C)CC2CCCC1C2
InChIInChI=1S/C17H28O4/c1-12-9-13-5-3-6-14(10-13)17(12)19-16(20-21-17)8-4-7-15(11-16)18-2/h12-15H,3-11H2,1-2H3/t12?,13?,14?,15?,16-,17-/m1/s1
InChIKeyQCLODSHSTPVEHE-YOENJENRSA-N
XLogP3.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
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 138625635?
The IUPAC name of CID 138625635 (CID 138625635) is not available.
What is the SMILES notation for CID 138625635?
The canonical SMILES for CID 138625635 is COC1CCC[C@]2(C1)OO[C@]1(O2)C(C)CC2CCCC1C2.
What is the InChIKey of CID 138625635?
The InChIKey is QCLODSHSTPVEHE-YOENJENRSA-N. The full InChI is InChI=1S/C17H28O4/c1-12-9-13-5-3-6-14(10-13)17(12)19-16(20-21-17)8-4-7-15(11-16)18-2/h12-15H,3-11H2,1-2H3/t12?,13?,14?,15?,16-,17-/m1/s1.
What are the key properties of CID 138625635?
CID 138625635 has a molecular weight of 296.41 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138625635 is sourced from PubChem (CID 138625635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).