3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate

C30H40O4 — CID 158462256

IUPAC3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(C(C)(C)C)cc1)C(=O)O.CCOC(=O)C(C)=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O2.C14H18O2/c1-6-18-15(17)12(2)11-13-7-9-14(10-8-13)16(3,4)5;1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,15,16)
InChIKeyHFIASUDLFHSOEW-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.42
Rot. Bonds5

About 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate

3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate (PubChem CID 158462256) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
PubChem CID158462256
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Name3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(C(C)(C)C)cc1)C(=O)O.CCOC(=O)C(C)=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H22O2.C14H18O2/c1-6-18-15(17)12(2)11-13-7-9-14(10-8-13)16(3,4)5;1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,15,16)
InChIKeyHFIASUDLFHSOEW-UHFFFAOYSA-N
XLogP7.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 69194959
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
2-hydroxyethyl 3-[4-[2-[4-[3-(2-hydroxyethoxy)-2-methyl-3-oxoprop-1-enyl]phenyl]propan-2-yl]phenyl]-2-methylprop-2-enoate
CID 175123215
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate?
The IUPAC name of 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate (CID 158462256) is 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate is CC(=Cc1ccc(C(C)(C)C)cc1)C(=O)O.CCOC(=O)C(C)=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate?
The InChIKey is HFIASUDLFHSOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C14H18O2/c1-6-18-15(17)12(2)11-13-7-9-14(10-8-13)16(3,4)5;1-10(13(15)16)9-11-5-7-12(8-6-11)14(2,3)4/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,15,16).
What are the key properties of 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate?
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate has a molecular weight of 464.65 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 158462256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).