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

C16H22O5 — CID 131700074

IUPAC(1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCC(=O)C1=CC(CC)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H22O5/c1-5-7-8-13(18)12-9-16(6-2,21-11(4)17)15(20)10(3)14(12)19/h9,19H,5-8H2,1-4H3
InChIKeyJVHLJJPPSPMWFC-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.80
Rot. Bonds6

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

(1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate (PubChem CID 131700074) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate
PubChem CID131700074
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCC(=O)C1=CC(CC)(OC(C)=O)C(=O)C(C)=C1O
InChIInChI=1S/C16H22O5/c1-5-7-8-13(18)12-9-16(6-2,21-11(4)17)15(20)10(3)14(12)19/h9,19H,5-8H2,1-4H3
InChIKeyJVHLJJPPSPMWFC-UHFFFAOYSA-N
XLogP2.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate (CID 131700074) is (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate is CCCCC(=O)C1=CC(CC)(OC(C)=O)C(=O)C(C)=C1O.
What is the InChIKey of (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is JVHLJJPPSPMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-7-8-13(18)12-9-16(6-2,21-11(4)17)15(20)10(3)14(12)19/h9,19H,5-8H2,1-4H3.
What are the key properties of (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate?
(1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 294.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 131700074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).