3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one

C14H22O2 — CID 162688490

IUPAC3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one
SMILESCC1CCC2=C(C1=O)C(C)(C)C(C)(C)CO2
InChIInChI=1S/C14H22O2/c1-9-6-7-10-11(12(9)15)14(4,5)13(2,3)8-16-10/h9H,6-8H2,1-5H3
InChIKeyZFELCEWVFBWTNS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds

About 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one

3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one (PubChem CID 162688490) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one
PubChem CID162688490
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one
SMILESCC1CCC2=C(C1=O)C(C)(C)C(C)(C)CO2
InChIInChI=1S/C14H22O2/c1-9-6-7-10-11(12(9)15)14(4,5)13(2,3)8-16-10/h9H,6-8H2,1-5H3
InChIKeyZFELCEWVFBWTNS-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one?
The IUPAC name of 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one (CID 162688490) is 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one.
What is the SMILES notation for 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one?
The canonical SMILES for 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one is CC1CCC2=C(C1=O)C(C)(C)C(C)(C)CO2.
What is the InChIKey of 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one?
The InChIKey is ZFELCEWVFBWTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-6-7-10-11(12(9)15)14(4,5)13(2,3)8-16-10/h9H,6-8H2,1-5H3.
What are the key properties of 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one?
3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one has a molecular weight of 222.33 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,6-pentamethyl-2,6,7,8-tetrahydrochromen-5-one is sourced from PubChem (CID 162688490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).