2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one

C14H20O2 — CID 151696943

IUPAC2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one
SMILESCC1=C(C)C2=C(CCC(C)(C)O2)C(C)C1=O
InChIInChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h10H,6-7H2,1-5H3
InChIKeyRDTOIJIJGULQHG-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds

About 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one

2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one (PubChem CID 151696943) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one.

Molecular Properties

Compound Name2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one
PubChem CID151696943
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one
SMILESCC1=C(C)C2=C(CCC(C)(C)O2)C(C)C1=O
InChIInChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h10H,6-7H2,1-5H3
InChIKeyRDTOIJIJGULQHG-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
(9R)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007671
2,2,7,8-Tetramethyl-5,6-ortho-quinonechroman
CID 192898
2,7,8-Trimethyl-2(4,8,12-trimethyltridecyl)5,6-chromandione
CID 10950059
2,5,8-Trimethyl-7-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 75033058
2,7,8-Trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 100958630
3,4-Dihydro-4,5,7-trimethyl-2-chromanone
CID 172645661
5-Hydroxy-2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-one
CID 5250665
9-Methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007670
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825

Frequently Asked Questions

What is the IUPAC name of 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one?
The IUPAC name of 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one (CID 151696943) is 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one.
What is the SMILES notation for 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one?
The canonical SMILES for 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one is CC1=C(C)C2=C(CCC(C)(C)O2)C(C)C1=O.
What is the InChIKey of 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one?
The InChIKey is RDTOIJIJGULQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h10H,6-7H2,1-5H3.
What are the key properties of 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one?
2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one has a molecular weight of 220.31 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7,8-pentamethyl-4,5-dihydro-3H-chromen-6-one is sourced from PubChem (CID 151696943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).