CID 135040113

C15H20O3 — CID 135040113

IUPAC—
SMILESC=C/C(C(=O)OC)=C1\CCCC1(C)CC(=O)[C]C
InChIInChI=1S/C15H20O3/c1-5-11(16)10-15(3)9-7-8-13(15)12(6-2)14(17)18-4/h6H,2,7-10H2,1,3-4H3/b13-12-
InChIKeyVQBHYSOCJSKILN-SEYXRHQNSA-N
MW248.32 g/mol
LogP2.89
Rot. Bonds5

About CID 135040113

CID 135040113 (PubChem CID 135040113) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol.

Molecular Properties

Compound NameCID 135040113
PubChem CID135040113
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name—
SMILESC=C/C(C(=O)OC)=C1\CCCC1(C)CC(=O)[C]C
InChIInChI=1S/C15H20O3/c1-5-11(16)10-15(3)9-7-8-13(15)12(6-2)14(17)18-4/h6H,2,7-10H2,1,3-4H3/b13-12-
InChIKeyVQBHYSOCJSKILN-SEYXRHQNSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135040113?
The IUPAC name of CID 135040113 (CID 135040113) is not available.
What is the SMILES notation for CID 135040113?
The canonical SMILES for CID 135040113 is C=C/C(C(=O)OC)=C1\CCCC1(C)CC(=O)[C]C.
What is the InChIKey of CID 135040113?
The InChIKey is VQBHYSOCJSKILN-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-11(16)10-15(3)9-7-8-13(15)12(6-2)14(17)18-4/h6H,2,7-10H2,1,3-4H3/b13-12-.
What are the key properties of CID 135040113?
CID 135040113 has a molecular weight of 248.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135040113 is sourced from PubChem (CID 135040113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).