1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid

C14H20O3 — CID 24977270

IUPAC1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESC/C=C/C(=O)C1(C(=O)O)C(C)C=CCC1(C)C
InChIInChI=1S/C14H20O3/c1-5-7-11(15)14(12(16)17)10(2)8-6-9-13(14,3)4/h5-8,10H,9H2,1-4H3,(H,16,17)/b7-5+
InChIKeyZVTPJFJFXLYSSU-FNORWQNLSA-N
MW236.31 g/mol
LogP2.82
Rot. Bonds3

About 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid

1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 24977270) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID24977270
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESC/C=C/C(=O)C1(C(=O)O)C(C)C=CCC1(C)C
InChIInChI=1S/C14H20O3/c1-5-7-11(15)14(12(16)17)10(2)8-6-9-13(14,3)4/h5-8,10H,9H2,1-4H3,(H,16,17)/b7-5+
InChIKeyZVTPJFJFXLYSSU-FNORWQNLSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

15-deoxyprostaglandin J2
CID 67721097
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
Methyl 5,5-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 66820646
(E)-7-[5-[(E)-oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 23352190
Methyl 1,5,5-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 134151312
Preclavulone A
CID 102092026
(E,3R)-6-oxo-3-propan-2-ylhept-4-enoic acid
CID 162925594
(Z)-7-[(1S,5E)-4-oxo-5-propylidenecyclopent-2-en-1-yl]hept-5-enoic acid
CID 117990583
6-Carboxycyclohex-2-en-1-one
CID 19963484
6-Methyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 23216266
Ethyl 5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 132085082
delta4-dinor-cis-OPDA
CID 171116388

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid (CID 24977270) is 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid is C/C=C/C(=O)C1(C(=O)O)C(C)C=CCC1(C)C.
What is the InChIKey of 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZVTPJFJFXLYSSU-FNORWQNLSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-7-11(15)14(12(16)17)10(2)8-6-9-13(14,3)4/h5-8,10H,9H2,1-4H3,(H,16,17)/b7-5+.
What are the key properties of 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid?
1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-2,6,6-trimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 24977270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).