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

C16H28O3 — CID 134916314

IUPACethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
SMILESCCCCC(C)=C=CC(C)(C(=O)OCC)C(C)(C)O
InChIInChI=1S/C16H28O3/c1-7-9-10-13(3)11-12-16(6,15(4,5)18)14(17)19-8-2/h12,18H,7-10H2,1-6H3
InChIKeyRRKIFSADAAYOJC-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.62
Rot. Bonds7

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

ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate (PubChem CID 134916314) 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-dimethylnona-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
PubChem CID134916314
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
SMILESCCCCC(C)=C=CC(C)(C(=O)OCC)C(C)(C)O
InChIInChI=1S/C16H28O3/c1-7-9-10-13(3)11-12-16(6,15(4,5)18)14(17)19-8-2/h12,18H,7-10H2,1-6H3
InChIKeyRRKIFSADAAYOJC-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
CID 134916402
Ethyl 2-(1-hydroxyprop-2-enyl)-2,5-dimethylnona-3,4-dienoate
CID 134916445
Ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134988209
(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
Tert-butyl 2-(2-hydroxypropan-2-yl)-5-methylundeca-3,4-dienoate
CID 101793311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate?
The IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate (CID 134916314) is ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate.
What is the SMILES notation for ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate?
The canonical SMILES for ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate is CCCCC(C)=C=CC(C)(C(=O)OCC)C(C)(C)O.
What is the InChIKey of ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate?
The InChIKey is RRKIFSADAAYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-9-10-13(3)11-12-16(6,15(4,5)18)14(17)19-8-2/h12,18H,7-10H2,1-6H3.
What are the key properties of ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate?
ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate has a molecular weight of 268.40 g/mol, XLogP of 3.62, 7 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-dimethylnona-3,4-dienoate is sourced from PubChem (CID 134916314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).