(4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate

C15H20O5 — CID 131700112

IUPAC(4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCC(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C15H20O5/c1-5-6-7-12(17)11-8-15(4,20-10(3)16)14(19)9(2)13(11)18/h8,18H,5-7H2,1-4H3
InChIKeyCCSCXVDOFKXNEZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.41
Rot. Bonds5

About (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate

(4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 131700112) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID131700112
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCC(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C15H20O5/c1-5-6-7-12(17)11-8-15(4,20-10(3)16)14(19)9(2)13(11)18/h8,18H,5-7H2,1-4H3
InChIKeyCCSCXVDOFKXNEZ-UHFFFAOYSA-N
XLogP2.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 11808402
3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate, (+/-)-38
CID 10989900
3-Hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 101031453
1-Ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700074
(S)-5-ethyl-4-hydroxy-1-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700082
(S)-3-butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700085
(S)-4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700092
3-Butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700094
(S)-3-hexanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700096
5-Ethyl-4-hydroxy-1-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700098
(S)-1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700113
[(1S)-3-acetyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 146168384

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate (CID 131700112) is (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate is CCCCC(=O)C1=CC(C)(OC(C)=O)C(=O)C(C)=C1O.
What is the InChIKey of (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is CCSCXVDOFKXNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-5-6-7-12(17)11-8-15(4,20-10(3)16)14(19)9(2)13(11)18/h8,18H,5-7H2,1-4H3.
What are the key properties of (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
(4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 280.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 131700112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).