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

C12H14O5 — CID 164523153

IUPAC(E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
SMILESCOC1(C(C)=O)CC(/C=C/C(=O)O)=CC=C1O
InChIInChI=1S/C12H14O5/c1-8(13)12(17-2)7-9(3-5-10(12)14)4-6-11(15)16/h3-6,14H,7H2,1-2H3,(H,15,16)/b6-4+
InChIKeyDIFUVTGKTRVTAI-GQCTYLIASA-N
MW238.24 g/mol
LogP1.37
Rot. Bonds4

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

(E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid (PubChem CID 164523153) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
PubChem CID164523153
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
SMILESCOC1(C(C)=O)CC(/C=C/C(=O)O)=CC=C1O
InChIInChI=1S/C12H14O5/c1-8(13)12(17-2)7-9(3-5-10(12)14)4-6-11(15)16/h3-6,14H,7H2,1-2H3,(H,15,16)/b6-4+
InChIKeyDIFUVTGKTRVTAI-GQCTYLIASA-N
XLogP1.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-Diacetyl-3,4-dihydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 54189240
methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
CID 130636775
(S)-3-butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700085
3-Butyryl-4-hydroxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 131700094
[(1S)-3-acetyl-1-ethyl-4-hydroxy-5-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 146168438
[(1S)-3-acetyl-5-ethyl-4-hydroxy-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 146168439
3,5-Diacetyl caffeic acid
CID 146681505
1-Methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18520866
4,5-Dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 19005279
1-Hexoxycyclohexa-2,4-diene-1,2-dicarboxylic acid
CID 66693999
1-Methoxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 66811395
2-(4-Acetyl-4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)acetic acid
CID 69652452

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid (CID 164523153) is (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid is COC1(C(C)=O)CC(/C=C/C(=O)O)=CC=C1O.
What is the InChIKey of (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
The InChIKey is DIFUVTGKTRVTAI-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14O5/c1-8(13)12(17-2)7-9(3-5-10(12)14)4-6-11(15)16/h3-6,14H,7H2,1-2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid?
(E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 164523153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).