methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate

C16H22O4 — CID 139724579

IUPACmethyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate
SMILESCOC(=O)C(OC(C)C)=C(OC(C)C)c1ccccc1
InChIInChI=1S/C16H22O4/c1-11(2)19-14(13-9-7-6-8-10-13)15(16(17)18-5)20-12(3)4/h6-12H,1-5H3
InChIKeyNCCTXWLYJTYXRY-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.38
Rot. Bonds6

About methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate

methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate (PubChem CID 139724579) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate
PubChem CID139724579
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate
SMILESCOC(=O)C(OC(C)C)=C(OC(C)C)c1ccccc1
InChIInChI=1S/C16H22O4/c1-11(2)19-14(13-9-7-6-8-10-13)15(16(17)18-5)20-12(3)4/h6-12H,1-5H3
InChIKeyNCCTXWLYJTYXRY-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
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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Related Compounds

(2,2-diiodo-1-propan-2-yloxyethenyl)benzene
CID 14092920
methyl (Z)-3-phenyl-2-propan-2-ylbut-2-enoate
CID 138976651
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309
propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
propan-2-yl N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 139904871
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
propan-2-yl 2-benzamido-2-methyl-3-oxobutanoate
CID 24864253
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
methyl 2-benzhydrylprop-2-enoate
CID 67016942
(E)-3-methoxy-2-methyl-1,3-diphenylprop-2-en-1-one
CID 101099005

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate?
The IUPAC name of methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate (CID 139724579) is methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate.
What is the SMILES notation for methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate?
The canonical SMILES for methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate is COC(=O)C(OC(C)C)=C(OC(C)C)c1ccccc1.
What is the InChIKey of methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate?
The InChIKey is NCCTXWLYJTYXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)19-14(13-9-7-6-8-10-13)15(16(17)18-5)20-12(3)4/h6-12H,1-5H3.
What are the key properties of methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate?
methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2,3-di(propan-2-yloxy)prop-2-enoate is sourced from PubChem (CID 139724579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).