3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione

C14H18O3 — CID 123974556

IUPAC3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione
SMILESCC1=C(C)C2C(C)=C(C)C(=O)C(C)C2OC1=O
InChIInChI=1S/C14H18O3/c1-6-8(3)12(15)10(5)13-11(6)7(2)9(4)14(16)17-13/h10-11,13H,1-5H3
InChIKeyOUSSZMVHRAXQFV-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.42
Rot. Bonds

About 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione

3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione (PubChem CID 123974556) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione.

Molecular Properties

Compound Name3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione
PubChem CID123974556
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione
SMILESCC1=C(C)C2C(C)=C(C)C(=O)C(C)C2OC1=O
InChIInChI=1S/C14H18O3/c1-6-8(3)12(15)10(5)13-11(6)7(2)9(4)14(16)17-13/h10-11,13H,1-5H3
InChIKeyOUSSZMVHRAXQFV-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,7-Dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one
CID 91399110
4,5,7,8-Tetrapropyl-2-oxabicyclo[4.2.0]octa-4,7-dien-3-one
CID 134919549
Racemic ethyl 2,4-dimethyl-6-oxocyclohex-1-enecarboxylate
CID 67159177
4-methyl-8,8a-dihydro-4aH-chromene-2,7-dione
CID 123170756
Ethyl 4-methyl-3-oxo-2-pentylcyclohexene-1-carboxylate
CID 140105981
Ethyl 2-(dicyclohexylmethylidene)-3-oxobutanoate
CID 140224333
Hexyl 2-(dicyclohexylmethylidene)-3-oxopentanoate
CID 140224389
Methyl 2-(dicyclohexylmethylidene)-3-oxopentanoate
CID 140224392
Propan-2-yl 2-(dicyclohexylmethylidene)-3-oxobutanoate
CID 140224425
Ethyl 2-(dicyclohexylmethylidene)-3-oxopentanoate
CID 140224431
Butyl 2-(dicyclohexylmethylidene)-3-oxopentanoate
CID 140224442
2-Methylpropyl 2-(dicyclohexylmethylidene)-3-oxopentanoate
CID 140224469

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione?
The IUPAC name of 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione (CID 123974556) is 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione.
What is the SMILES notation for 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione?
The canonical SMILES for 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione is CC1=C(C)C2C(C)=C(C)C(=O)C(C)C2OC1=O.
What is the InChIKey of 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione?
The InChIKey is OUSSZMVHRAXQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-6-8(3)12(15)10(5)13-11(6)7(2)9(4)14(16)17-13/h10-11,13H,1-5H3.
What are the key properties of 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione?
3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione has a molecular weight of 234.29 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,8-pentamethyl-8,8a-dihydro-4aH-chromene-2,7-dione is sourced from PubChem (CID 123974556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).