ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate

C16H28O3 — CID 134988209

IUPACethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)(C=C=C(C)C(C)(C)C)C(C)(C)O
InChIInChI=1S/C16H28O3/c1-9-19-13(17)16(8,15(6,7)18)11-10-12(2)14(3,4)5/h11,18H,9H2,1-8H3
InChIKeyMXVPKRUFCVREEL-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate

ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate (PubChem CID 134988209) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate
PubChem CID134988209
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)(C=C=C(C)C(C)(C)C)C(C)(C)O
InChIInChI=1S/C16H28O3/c1-9-19-13(17)16(8,15(6,7)18)11-10-12(2)14(3,4)5/h11,18H,9H2,1-8H3
InChIKeyMXVPKRUFCVREEL-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(1-hydroxy-1-methylethyl)-3-butenoate
CID 11819482
Ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate
CID 14967443
Ethyl 2-(2-hydroxypropan-2-yl)-5-methylnona-3,4-dienoate
CID 15681089
Ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
CID 134916314
Ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134988367
3-(2-Tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid
CID 89109822
(3-Ethyl-3-hydroxyhex-5-enyl) 2,2,3,3-tetramethylbutanoate
CID 170012216
Ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate
CID 66040491
ethyl (2R)-2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate
CID 101652271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate (CID 134988209) is ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate is CCOC(=O)C(C)(C=C=C(C)C(C)(C)C)C(C)(C)O.
What is the InChIKey of ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
The InChIKey is MXVPKRUFCVREEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-9-19-13(17)16(8,15(6,7)18)11-10-12(2)14(3,4)5/h11,18H,9H2,1-8H3.
What are the key properties of ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate has a molecular weight of 268.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate is sourced from PubChem (CID 134988209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).