acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate

C12H14O4 — CID 174651505

IUPACacetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate
SMILESCC(=O)OC(=O)C(C)=C1C=CC(C)(O)C=C1
InChIInChI=1S/C12H14O4/c1-8(11(14)16-9(2)13)10-4-6-12(3,15)7-5-10/h4-7,15H,1-3H3/b10-8-
InChIKeyUOQYBCAELZLVBN-NTMALXAHSA-N
MW222.24 g/mol
LogP1.27
Rot. Bonds1

About acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate

acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate (PubChem CID 174651505) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate.

Molecular Properties

Compound Nameacetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate
PubChem CID174651505
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameacetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate
SMILESCC(=O)OC(=O)C(C)=C1C=CC(C)(O)C=C1
InChIInChI=1S/C12H14O4/c1-8(11(14)16-9(2)13)10-4-6-12(3,15)7-5-10/h4-7,15H,1-3H3/b10-8-
InChIKeyUOQYBCAELZLVBN-NTMALXAHSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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acetyl acetate;hydrochloride
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acetyl acetate;chromium(2+)
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CID 160689228
CID 160689228
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-4-methoxycyclohexa-2,5-dien-1-ylidene]propanoate
CID 15062345
acetyl 3-methyl-2-oxobutanoate
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calcium;acetyl 2-oxopropanoate;alumane;hydride
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CID 87857087

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate?
The IUPAC name of acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate (CID 174651505) is acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate.
What is the SMILES notation for acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate?
The canonical SMILES for acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate is CC(=O)OC(=O)C(C)=C1C=CC(C)(O)C=C1.
What is the InChIKey of acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate?
The InChIKey is UOQYBCAELZLVBN-NTMALXAHSA-N. The full InChI is InChI=1S/C12H14O4/c1-8(11(14)16-9(2)13)10-4-6-12(3,15)7-5-10/h4-7,15H,1-3H3/b10-8-.
What are the key properties of acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate?
acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate has a molecular weight of 222.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-hydroxy-4-methylcyclohexa-2,5-dien-1-ylidene)propanoate is sourced from PubChem (CID 174651505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).