chromen-2-one;undecan-2-one

C20H28O3 — CID 163846600

IUPACchromen-2-one;undecan-2-one
SMILESCCCCCCCCCC(C)=O.O=c1ccc2ccccc2o1
InChIInChI=1S/C11H22O.C9H6O2/c1-3-4-5-6-7-8-9-10-11(2)12;10-9-6-5-7-3-1-2-4-8(7)11-9/h3-10H2,1-2H3;1-6H
InChIKeyOQSZLMTVUAGKSH-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.51
Rot. Bonds8

About chromen-2-one;undecan-2-one

chromen-2-one;undecan-2-one (PubChem CID 163846600) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is chromen-2-one;undecan-2-one.

Molecular Properties

Compound Namechromen-2-one;undecan-2-one
PubChem CID163846600
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namechromen-2-one;undecan-2-one
SMILESCCCCCCCCCC(C)=O.O=c1ccc2ccccc2o1
InChIInChI=1S/C11H22O.C9H6O2/c1-3-4-5-6-7-8-9-10-11(2)12;10-9-6-5-7-3-1-2-4-8(7)11-9/h3-10H2,1-2H3;1-6H
InChIKeyOQSZLMTVUAGKSH-UHFFFAOYSA-N
XLogP5.51
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chromen-2-one;tetradecanoic acid
CID 175211555
chromen-2-one;copper
CID 175033656
anisole;hexadecan-2-one
CID 167511071
CID 175559318
CID 175559318
benzoic acid;octan-2-one
CID 174815510
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
chromen-2-one;bis(prop-2-enoic acid)
CID 175490612

Frequently Asked Questions

What is the IUPAC name of chromen-2-one;undecan-2-one?
The IUPAC name of chromen-2-one;undecan-2-one (CID 163846600) is chromen-2-one;undecan-2-one.
What is the SMILES notation for chromen-2-one;undecan-2-one?
The canonical SMILES for chromen-2-one;undecan-2-one is CCCCCCCCCC(C)=O.O=c1ccc2ccccc2o1.
What is the InChIKey of chromen-2-one;undecan-2-one?
The InChIKey is OQSZLMTVUAGKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C9H6O2/c1-3-4-5-6-7-8-9-10-11(2)12;10-9-6-5-7-3-1-2-4-8(7)11-9/h3-10H2,1-2H3;1-6H.
What are the key properties of chromen-2-one;undecan-2-one?
chromen-2-one;undecan-2-one has a molecular weight of 316.44 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chromen-2-one;undecan-2-one is sourced from PubChem (CID 163846600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).