CID 154104781

C16H14O4 — CID 154104781

IUPAC—
SMILESCC(OC1=CCC(=C=O)C=C1)OC1=CCC(=C=O)C=C1
InChIInChI=1S/C16H14O4/c1-12(19-15-6-2-13(10-17)3-7-15)20-16-8-4-14(11-18)5-9-16/h2,4,6-9,12H,3,5H2,1H3
InChIKeyGKCFRHKKLPEUPW-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.57
Rot. Bonds4

About CID 154104781

CID 154104781 (PubChem CID 154104781) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol.

Molecular Properties

Compound NameCID 154104781
PubChem CID154104781
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name—
SMILESCC(OC1=CCC(=C=O)C=C1)OC1=CCC(=C=O)C=C1
InChIInChI=1S/C16H14O4/c1-12(19-15-6-2-13(10-17)3-7-15)20-16-8-4-14(11-18)5-9-16/h2,4,6-9,12H,3,5H2,1H3
InChIKeyGKCFRHKKLPEUPW-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154104781?
The IUPAC name of CID 154104781 (CID 154104781) is not available.
What is the SMILES notation for CID 154104781?
The canonical SMILES for CID 154104781 is CC(OC1=CCC(=C=O)C=C1)OC1=CCC(=C=O)C=C1.
What is the InChIKey of CID 154104781?
The InChIKey is GKCFRHKKLPEUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-12(19-15-6-2-13(10-17)3-7-15)20-16-8-4-14(11-18)5-9-16/h2,4,6-9,12H,3,5H2,1H3.
What are the key properties of CID 154104781?
CID 154104781 has a molecular weight of 270.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154104781 is sourced from PubChem (CID 154104781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).