7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one

C13H18O2 — CID 90292035

IUPAC7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one
SMILESCC(C)(C)C1=CC2OCCC(=O)C2C=C1
InChIInChI=1S/C13H18O2/c1-13(2,3)9-4-5-10-11(14)6-7-15-12(10)8-9/h4-5,8,10,12H,6-7H2,1-3H3
InChIKeyGWPNXRWIHXZCQV-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.50
Rot. Bonds

About 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one

7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one (PubChem CID 90292035) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one.

Molecular Properties

Compound Name7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one
PubChem CID90292035
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one
SMILESCC(C)(C)C1=CC2OCCC(=O)C2C=C1
InChIInChI=1S/C13H18O2/c1-13(2,3)9-4-5-10-11(14)6-7-15-12(10)8-9/h4-5,8,10,12H,6-7H2,1-3H3
InChIKeyGWPNXRWIHXZCQV-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one?
The IUPAC name of 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one (CID 90292035) is 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one.
What is the SMILES notation for 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one?
The canonical SMILES for 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one is CC(C)(C)C1=CC2OCCC(=O)C2C=C1.
What is the InChIKey of 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one?
The InChIKey is GWPNXRWIHXZCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)9-4-5-10-11(14)6-7-15-12(10)8-9/h4-5,8,10,12H,6-7H2,1-3H3.
What are the key properties of 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one?
7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one has a molecular weight of 206.28 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,3,4a,8a-tetrahydrochromen-4-one is sourced from PubChem (CID 90292035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).