(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate

C21H32O2 — CID 134438565

IUPAC(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C21H32O2/c1-14(19(2,3)4)18(22)23-17-12-15(20(5,6)7)11-16(13-17)21(8,9)10/h11-13H,1H2,2-10H3
InChIKeyLSNTZFKDVCFAOH-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.79
Rot. Bonds2

About (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate

(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 134438565) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
PubChem CID134438565
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C21H32O2/c1-14(19(2,3)4)18(22)23-17-12-15(20(5,6)7)11-16(13-17)21(8,9)10/h11-13H,1H2,2-10H3
InChIKeyLSNTZFKDVCFAOH-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.79
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) prop-2-enoate
CID 46835728
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 174617791
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 22679071
(3,5-ditert-butylphenyl) N-ethyl-N-methylcarbamate
CID 68735329
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;methane
CID 158983898
(3,5-ditert-butylphenyl) 2-methylpropyl carbonate
CID 67162029
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
(3-tert-butyl-5-methylphenyl) N-methylcarbamate
CID 23274278
[3-[2-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2,2-dimethylpropanoate
CID 163418852
[3-(2-amino-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate
CID 152908096

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate (CID 134438565) is (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is LSNTZFKDVCFAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-14(19(2,3)4)18(22)23-17-12-15(20(5,6)7)11-16(13-17)21(8,9)10/h11-13H,1H2,2-10H3.
What are the key properties of (3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate?
(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 316.49 g/mol, XLogP of 5.79, 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) 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 134438565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).