tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate

C17H22O2 — CID 174057305

IUPACtert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
SMILESCC(C=Cc1ccccc1)=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22O2/c1-13(11-12-15-9-7-6-8-10-15)14(2)16(18)19-17(3,4)5/h6-12H,1-5H3
InChIKeyFECCIJCPCNUFKA-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate

tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate (PubChem CID 174057305) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
PubChem CID174057305
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nametert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
SMILESCC(C=Cc1ccccc1)=C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22O2/c1-13(11-12-15-9-7-6-8-10-15)14(2)16(18)19-17(3,4)5/h6-12H,1-5H3
InChIKeyFECCIJCPCNUFKA-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
CID 10912235
ethyl (2Z,4E)-2-fluoro-3-methyl-5-phenylpenta-2,4-dienoate
CID 84820398
2-(4-phenylbut-3-en-2-ylidene)propanedioic acid
CID 85132493
dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
CID 100934564
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
CID 87493330
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
acetic acid;stilbene
CID 172803728
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate (CID 174057305) is tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate is CC(C=Cc1ccccc1)=C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate?
The InChIKey is FECCIJCPCNUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-13(11-12-15-9-7-6-8-10-15)14(2)16(18)19-17(3,4)5/h6-12H,1-5H3.
What are the key properties of tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate?
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate has a molecular weight of 258.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 174057305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).