(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate

C15H20O4 — CID 150252991

IUPAC(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C)C(O)(O)c1ccccc1
InChIInChI=1S/C15H20O4/c1-11(2)14(16)19-10-9-12(3)15(17,18)13-7-5-4-6-8-13/h4-8,12,17-18H,1,9-10H2,2-3H3
InChIKeyFZYMOZPIUCSASE-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.97
Rot. Bonds6

About (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate

(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate (PubChem CID 150252991) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate
PubChem CID150252991
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(C)C(O)(O)c1ccccc1
InChIInChI=1S/C15H20O4/c1-11(2)14(16)19-10-9-12(3)15(17,18)13-7-5-4-6-8-13/h4-8,12,17-18H,1,9-10H2,2-3H3
InChIKeyFZYMOZPIUCSASE-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4,4-dihydroxy-3-methyl-4-phenylbutyl) 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

(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
[3-methyl-2-(2-methylprop-2-enoyloxymethyl)-2-phenylbutyl] 2-methylprop-2-enoate
CID 22918054
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
CID 175823134
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-[4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylmethyl]phenoxy]ethyl 2-methylpropanoate
CID 134385835
(4-hydroxy-4-phenylpentan-2-yl) 2-methylprop-2-enoate
CID 145165282
2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005
3-(2-phenylphenoxy)butyl 2-methylprop-2-enoate
CID 140787377
4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
CID 66643500
[3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 67111951

Frequently Asked Questions

What is the IUPAC name of (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate?
The IUPAC name of (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate (CID 150252991) is (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(C)C(O)(O)c1ccccc1.
What is the InChIKey of (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate?
The InChIKey is FZYMOZPIUCSASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(2)14(16)19-10-9-12(3)15(17,18)13-7-5-4-6-8-13/h4-8,12,17-18H,1,9-10H2,2-3H3.
What are the key properties of (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate?
(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 150252991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).