ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate

C14H20O4 — CID 22590329

IUPACethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccccc1.OCCO
InChIInChI=1S/C12H14O2.C2H6O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;3-1-2-4/h4-8,10H,1H2,2-3H3;3-4H,1-2H2
InChIKeyLSPWEEKVCBPMDO-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.84
Rot. Bonds4

About ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate

ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate (PubChem CID 22590329) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
PubChem CID22590329
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccccc1.OCCO
InChIInChI=1S/C12H14O2.C2H6O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;3-1-2-4/h4-8,10H,1H2,2-3H3;3-4H,1-2H2
InChIKeyLSPWEEKVCBPMDO-UHFFFAOYSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.84
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

2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
1-phenylethyl 3-methyl-2-methylidenepentanoate
CID 118040236
1-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 141489646
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
CID 173341701
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
ethanol;1-phenylethyl propanoate
CID 175279617

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate?
The IUPAC name of ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate (CID 22590329) is ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate?
The canonical SMILES for ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)c1ccccc1.OCCO.
What is the InChIKey of ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate?
The InChIKey is LSPWEEKVCBPMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C2H6O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11;3-1-2-4/h4-8,10H,1H2,2-3H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate?
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22590329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).