(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate

C16H30O2 — CID 139994874

IUPAC(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-11-12(17)18-16(13(2,3)4,14(5,6)7)15(8,9)10/h11H,1H2,2-10H3
InChIKeyGXXMBFJJJNEFDL-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.59
Rot. Bonds2

About (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate

(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate (PubChem CID 139994874) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
PubChem CID139994874
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-11-12(17)18-16(13(2,3)4,14(5,6)7)15(8,9)10/h11H,1H2,2-10H3
InChIKeyGXXMBFJJJNEFDL-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;methanol
CID 174833528
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
bis(2-prop-2-enoyloxypropan-2-yl) (Z)-but-2-enedioate
CID 88763675
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
(2,3-dihydroxy-3-methylbutan-2-yl) prop-2-enoate
CID 177311125
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate?
The IUPAC name of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate (CID 139994874) is (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate.
What is the SMILES notation for (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate?
The canonical SMILES for (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate is C=CC(=O)OC(C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate?
The InChIKey is GXXMBFJJJNEFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-11-12(17)18-16(13(2,3)4,14(5,6)7)15(8,9)10/h11H,1H2,2-10H3.
What are the key properties of (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate?
(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate has a molecular weight of 254.41 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate is sourced from PubChem (CID 139994874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).