(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate

C19H36O2 — CID 18739244

IUPAC(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
SMILESC=CC(=O)OCCCC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H36O2/c1-11-15(20)21-14-12-13-19(16(2,3)4,17(5,6)7)18(8,9)10/h11H,1,12-14H2,2-10H3
InChIKeyXICVWFMUQNMMNL-UHFFFAOYSA-N
MW296.50 g/mol
LogP5.62
Rot. Bonds5

About (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate

(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate (PubChem CID 18739244) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate.

Molecular Properties

Compound Name(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
PubChem CID18739244
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
SMILESC=CC(=O)OCCCC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H36O2/c1-11-15(20)21-14-12-13-19(16(2,3)4,17(5,6)7)18(8,9)10/h11H,1,12-14H2,2-10H3
InChIKeyXICVWFMUQNMMNL-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
CID 21463879
CID 21463879
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
3,3-difluorobutyl prop-2-enoate
CID 139844098
azanium (2-methyl-5-prop-2-enoyloxypentan-2-yl) sulfate
CID 141149083
4-methoxybutyl prop-2-enoate
CID 22321356
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
[5,5-di(prop-2-enoyl)-9-prop-2-enoyloxynonyl] prop-2-enoate
CID 159187319
(4,5-diethyl-4,5,6-trimethylheptyl) prop-2-enoate
CID 135279578
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729

Frequently Asked Questions

What is the IUPAC name of (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate?
The IUPAC name of (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate (CID 18739244) is (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate.
What is the SMILES notation for (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate?
The canonical SMILES for (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate is C=CC(=O)OCCCC(C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate?
The InChIKey is XICVWFMUQNMMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2/c1-11-15(20)21-14-12-13-19(16(2,3)4,17(5,6)7)18(8,9)10/h11H,1,12-14H2,2-10H3.
What are the key properties of (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate?
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate has a molecular weight of 296.50 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate is sourced from PubChem (CID 18739244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).