[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

C18H24O4 — CID 167317201

IUPAC[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C18H24O4/c1-6-18(4,5)14-7-9-15(10-8-14)22-16(19)11-12-21-17(20)13(2)3/h7-10H,2,6,11-12H2,1,3-5H3
InChIKeyCUYFQWKMEWVRKN-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.79
Rot. Bonds7

About [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 167317201) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID167317201
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(C(C)(C)CC)cc1
InChIInChI=1S/C18H24O4/c1-6-18(4,5)14-7-9-15(10-8-14)22-16(19)11-12-21-17(20)13(2)3/h7-10H,2,6,11-12H2,1,3-5H3
InChIKeyCUYFQWKMEWVRKN-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
[3-oxo-3-[4-(2-phenylethenyl)phenoxy]propyl] 2-methylprop-2-enoate
CID 118976656
[4-[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
[3-[4-[3-(4-methylphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126738409
[3-[4-[2-(3-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 122705085
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
hydrazinyl 3-[4-(2-methylbutan-2-yl)phenoxy]propanoate
CID 66336904
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 121308049
[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 70129293

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 167317201) is [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Oc1ccc(C(C)(C)CC)cc1.
What is the InChIKey of [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is CUYFQWKMEWVRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-6-18(4,5)14-7-9-15(10-8-14)22-16(19)11-12-21-17(20)13(2)3/h7-10H,2,6,11-12H2,1,3-5H3.
What are the key properties of [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylbutan-2-yl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 167317201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).