CID 58954629

C17H22O3 — CID 58954629

IUPAC—
SMILES[CH]/C(C)=C/CC1=C(C)C(=O)C(OC)=C(CCCC)C1=O
InChIInChI=1S/C17H22O3/c1-6-7-8-14-16(19)13(10-9-11(2)3)12(4)15(18)17(14)20-5/h2,9H,6-8,10H2,1,3-5H3/b11-9-
InChIKeyDEQFMULKZYPOOR-LUAWRHEFSA-N
MW274.36 g/mol
LogP3.59
Rot. Bonds6

About CID 58954629

CID 58954629 (PubChem CID 58954629) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol.

Molecular Properties

Compound NameCID 58954629
PubChem CID58954629
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name—
SMILES[CH]/C(C)=C/CC1=C(C)C(=O)C(OC)=C(CCCC)C1=O
InChIInChI=1S/C17H22O3/c1-6-7-8-14-16(19)13(10-9-11(2)3)12(4)15(18)17(14)20-5/h2,9H,6-8,10H2,1,3-5H3/b11-9-
InChIKeyDEQFMULKZYPOOR-LUAWRHEFSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58954629?
The IUPAC name of CID 58954629 (CID 58954629) is not available.
What is the SMILES notation for CID 58954629?
The canonical SMILES for CID 58954629 is [CH]/C(C)=C/CC1=C(C)C(=O)C(OC)=C(CCCC)C1=O.
What is the InChIKey of CID 58954629?
The InChIKey is DEQFMULKZYPOOR-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H22O3/c1-6-7-8-14-16(19)13(10-9-11(2)3)12(4)15(18)17(14)20-5/h2,9H,6-8,10H2,1,3-5H3/b11-9-.
What are the key properties of CID 58954629?
CID 58954629 has a molecular weight of 274.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58954629 is sourced from PubChem (CID 58954629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).