[(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

C14H18O5 — CID 131700085

IUPAC[(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCCCC(=O)C1=C[C@](C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C14H18O5/c1-5-6-11(16)10-7-14(4,19-9(3)15)13(18)8(2)12(10)17/h7,17H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyIUHNIGLZZOXOOY-AWEZNQCLSA-N
MW266.29 g/mol
LogP2.02
Rot. Bonds4

About [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate

[(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 131700085) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
PubChem CID131700085
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
SMILESCCCC(=O)C1=C[C@](C)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C14H18O5/c1-5-6-11(16)10-7-14(4,19-9(3)15)13(18)8(2)12(10)17/h7,17H,5-6H2,1-4H3/t14-/m0/s1
InChIKeyIUHNIGLZZOXOOY-AWEZNQCLSA-N
XLogP2.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate with MolForge

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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
(2Z)-2-[(4Z)-4-[(5R)-5-butyl-5-methylfuran-2-ylidene]-3,5-dioxooxolan-2-ylidene]acetic acid
CID 162924801
Italicic acid
CID 5388581
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)-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
4-Hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700112

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate (CID 131700085) is [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is CCCC(=O)C1=C[C@](C)(OC(C)=O)C(=O)C(C)=C1O.
What is the InChIKey of [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is IUHNIGLZZOXOOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-6-11(16)10-7-14(4,19-9(3)15)13(18)8(2)12(10)17/h7,17H,5-6H2,1-4H3/t14-/m0/s1.
What are the key properties of [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate?
[(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 266.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-butanoyl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 131700085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).