ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate

C13H18O4 — CID 5384035

IUPACethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H18O4/c1-4-17-12(16)11(15)6-9-5-10(14)8-13(2,3)7-9/h5-6,15H,4,7-8H2,1-3H3/b11-6-
InChIKeyLHXADYZCBFXBMW-WDZFZDKYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds3

About ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate

ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate (PubChem CID 5384035) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate
PubChem CID5384035
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(O)=C/C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C13H18O4/c1-4-17-12(16)11(15)6-9-5-10(14)8-13(2,3)7-9/h5-6,15H,4,7-8H2,1-3H3/b11-6-
InChIKeyLHXADYZCBFXBMW-WDZFZDKYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate (CID 5384035) is ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate is CCOC(=O)/C(O)=C/C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate?
The InChIKey is LHXADYZCBFXBMW-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-17-12(16)11(15)6-9-5-10(14)8-13(2,3)7-9/h5-6,15H,4,7-8H2,1-3H3/b11-6-.
What are the key properties of ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate?
ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-hydroxyprop-2-enoate is sourced from PubChem (CID 5384035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).