(3,5-ditert-butylphenyl) prop-2-enoate

C17H24O2 — CID 46835728

IUPAC(3,5-ditert-butylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C17H24O2/c1-8-15(18)19-14-10-12(16(2,3)4)9-13(11-14)17(5,6)7/h8-11H,1H2,2-7H3
InChIKeyGMWRUVMAYZGSHK-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.37
Rot. Bonds2

About (3,5-ditert-butylphenyl) prop-2-enoate

(3,5-ditert-butylphenyl) prop-2-enoate (PubChem CID 46835728) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) prop-2-enoate
PubChem CID46835728
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(3,5-ditert-butylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C17H24O2/c1-8-15(18)19-14-10-12(16(2,3)4)9-13(11-14)17(5,6)7/h8-11H,1H2,2-7H3
InChIKeyGMWRUVMAYZGSHK-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 134438565
[3,5-dichloro-4-(2,6-dichloro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 70544531
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 22679071
[4-bromo-3,5-di(prop-2-enoyloxy)phenyl] prop-2-enoate
CID 141004975
(3,5-ditert-butylphenyl) N-ethyl-N-methylcarbamate
CID 68735329
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
CID 67162029
(4-ethyl-3,5-dimethoxyphenyl) prop-2-enoate
CID 18361938
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 54180984
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl) prop-2-enoate?
The IUPAC name of (3,5-ditert-butylphenyl) prop-2-enoate (CID 46835728) is (3,5-ditert-butylphenyl) prop-2-enoate.
What is the SMILES notation for (3,5-ditert-butylphenyl) prop-2-enoate?
The canonical SMILES for (3,5-ditert-butylphenyl) prop-2-enoate is C=CC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl) prop-2-enoate?
The InChIKey is GMWRUVMAYZGSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-8-15(18)19-14-10-12(16(2,3)4)9-13(11-14)17(5,6)7/h8-11H,1H2,2-7H3.
What are the key properties of (3,5-ditert-butylphenyl) prop-2-enoate?
(3,5-ditert-butylphenyl) prop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl) prop-2-enoate is sourced from PubChem (CID 46835728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).