3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid

C14H16O6 — CID 142780215

IUPAC3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
SMILESCOC1(C(C)=O)CC(C=CC(=O)O)=CC=C1OC(C)=O
InChIInChI=1S/C14H16O6/c1-9(15)14(19-3)8-11(5-7-13(17)18)4-6-12(14)20-10(2)16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyJYEBWIWXHMJXIP-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.38
Rot. Bonds5

About 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid

3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid (PubChem CID 142780215) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
PubChem CID142780215
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
SMILESCOC1(C(C)=O)CC(C=CC(=O)O)=CC=C1OC(C)=O
InChIInChI=1S/C14H16O6/c1-9(15)14(19-3)8-11(5-7-13(17)18)4-6-12(14)20-10(2)16/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyJYEBWIWXHMJXIP-UHFFFAOYSA-N
XLogP1.38
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
CID 155535576
(S)-3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 11808402
Lunatoic acid B
CID 101316985
3-((2E,4E)-hexa-2,4-dienoyl)-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate, (+/-)-38
CID 10989900
1-Ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700074
(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
4-Hydroxy-1,5-dimethyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700112
(S)-1-ethyl-4-hydroxy-5-methyl-6-oxo-3-pentanoylcyclohexa-2,4-dien-1-yl acetate
CID 131700113
methyl 2,4-dimethyl-3-oxo-5-[(E)-pent-2-en-2-yl]furan-2-carboxylate
CID 132487777
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid (CID 142780215) is 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid is COC1(C(C)=O)CC(C=CC(=O)O)=CC=C1OC(C)=O.
What is the InChIKey of 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The InChIKey is JYEBWIWXHMJXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-9(15)14(19-3)8-11(5-7-13(17)18)4-6-12(14)20-10(2)16/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-4-acetyloxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 142780215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).