2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one

C14H22O4 — CID 158674312

IUPAC2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CC(=O)OCCO.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.C5H8O3/c1-7-4-8(10)6-9(2,3)5-7;1-2-5(7)8-4-3-6/h4H,5-6H2,1-3H3;2,6H,1,3-4H2
InChIKeyIEIDFIRZLHUSRU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.03
Rot. Bonds3

About 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one

2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 158674312) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID158674312
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=CC(=O)OCCO.CC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C9H14O.C5H8O3/c1-7-4-8(10)6-9(2,3)5-7;1-2-5(7)8-4-3-6/h4H,5-6H2,1-3H3;2,6H,1,3-4H2
InChIKeyIEIDFIRZLHUSRU-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl carbamate;bis(prop-2-enoic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 160570493
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 172786274
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
CID 175352787
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
[2-[[3-methyl-5-oxo-1-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohex-3-en-1-yl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 139340096

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one (CID 158674312) is 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one is C=CC(=O)OCCO.CC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is IEIDFIRZLHUSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C5H8O3/c1-7-4-8(10)6-9(2,3)5-7;1-2-5(7)8-4-3-6/h4H,5-6H2,1-3H3;2,6H,1,3-4H2.
What are the key properties of 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one?
2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 158674312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).