6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one

C12H13ClO2 — CID 166104769

IUPAC6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one
SMILESCC(C)C1=CC(=O)C2C=C(Cl)C=CC2O1
InChIInChI=1S/C12H13ClO2/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-7,9,11H,1-2H3
InChIKeyOFKUYFLYDBSXSK-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.80
Rot. Bonds1

About 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one

6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one (PubChem CID 166104769) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one
PubChem CID166104769
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one
SMILESCC(C)C1=CC(=O)C2C=C(Cl)C=CC2O1
InChIInChI=1S/C12H13ClO2/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-7,9,11H,1-2H3
InChIKeyOFKUYFLYDBSXSK-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one?
The IUPAC name of 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one (CID 166104769) is 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one is CC(C)C1=CC(=O)C2C=C(Cl)C=CC2O1.
What is the InChIKey of 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one?
The InChIKey is OFKUYFLYDBSXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-7,9,11H,1-2H3.
What are the key properties of 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one?
6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one has a molecular weight of 224.69 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-propan-2-yl-4a,8a-dihydrochromen-4-one is sourced from PubChem (CID 166104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).