1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one

C13H18O2 — CID 91346581

IUPAC1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one
SMILESCCCC(=O)C1CCC2=C(C=CCC2)O1
InChIInChI=1S/C13H18O2/c1-2-5-11(14)13-9-8-10-6-3-4-7-12(10)15-13/h4,7,13H,2-3,5-6,8-9H2,1H3
InChIKeyFZTMBZRQSNIBSP-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.14
Rot. Bonds3

About 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one

1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one (PubChem CID 91346581) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one
PubChem CID91346581
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one
SMILESCCCC(=O)C1CCC2=C(C=CCC2)O1
InChIInChI=1S/C13H18O2/c1-2-5-11(14)13-9-8-10-6-3-4-7-12(10)15-13/h4,7,13H,2-3,5-6,8-9H2,1H3
InChIKeyFZTMBZRQSNIBSP-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one?
The IUPAC name of 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one (CID 91346581) is 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one.
What is the SMILES notation for 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one?
The canonical SMILES for 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one is CCCC(=O)C1CCC2=C(C=CCC2)O1.
What is the InChIKey of 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one?
The InChIKey is FZTMBZRQSNIBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-5-11(14)13-9-8-10-6-3-4-7-12(10)15-13/h4,7,13H,2-3,5-6,8-9H2,1H3.
What are the key properties of 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one?
1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one has a molecular weight of 206.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,6-tetrahydro-2H-chromen-2-yl)butan-1-one is sourced from PubChem (CID 91346581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).