CID 11772962

C15H17O3 — CID 11772962

IUPAC—
SMILESC=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C
InChIInChI=1S/C15H17O3/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4/h5-8,10,17H,1H2,2-4H3
InChIKeyBTKQTTFRLIWSTP-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.96
Rot. Bonds4

About CID 11772962

CID 11772962 (PubChem CID 11772962) has the molecular formula C15H17O3 and a molecular weight of 245.30 g/mol.

Molecular Properties

Compound NameCID 11772962
PubChem CID11772962
Molecular FormulaC15H17O3
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name—
SMILESC=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C
InChIInChI=1S/C15H17O3/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4/h5-8,10,17H,1H2,2-4H3
InChIKeyBTKQTTFRLIWSTP-UHFFFAOYSA-N
XLogP1.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11772962?
The IUPAC name of CID 11772962 (CID 11772962) is not available.
What is the SMILES notation for CID 11772962?
The canonical SMILES for CID 11772962 is C=C(C)C1(O)C(=O)C([C]2[CH][CH][CH][CH]2)=C1OC(C)C.
What is the InChIKey of CID 11772962?
The InChIKey is BTKQTTFRLIWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O3/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4/h5-8,10,17H,1H2,2-4H3.
What are the key properties of CID 11772962?
CID 11772962 has a molecular weight of 245.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11772962 is sourced from PubChem (CID 11772962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).