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

C15H26O3 — CID 14967443

IUPACethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C=C=C(C)C(C)(C)C)C(C)(C)O
InChIInChI=1S/C15H26O3/c1-8-18-13(16)12(15(6,7)17)10-9-11(2)14(3,4)5/h10,12,17H,8H2,1-7H3
InChIKeyCUSSMUWHSNYAAX-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.08
Rot. Bonds4

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

ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate (PubChem CID 14967443) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate
PubChem CID14967443
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C=C=C(C)C(C)(C)C)C(C)(C)O
InChIInChI=1S/C15H26O3/c1-8-18-13(16)12(15(6,7)17)10-9-11(2)14(3,4)5/h10,12,17H,8H2,1-7H3
InChIKeyCUSSMUWHSNYAAX-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.08
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-methylnona-3,4-dienoate
CID 15681089
Ethyl 2-(2-hydroxypropan-2-yl)-2,5-dimethylnona-3,4-dienoate
CID 134916314
Ethyl 2-(2-hydroxypropan-2-yl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134988209
Ethyl 2-(1-hydroxyprop-2-enyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 134988302
Ethyl 2-(2-hydroxypropan-2-yl)-3-methylbut-3-enoate
CID 185865
2-Ethoxycarbonyl-3,3-dimethylpent-4-enoic acid
CID 22999082
Tert-butyl 2-(1-hydroxyethyl)but-3-enoate
CID 23372206
2-Butan-2-yloxycarbonyl-3,3-dimethylpent-4-enoic acid
CID 88698853
3-(2-Tert-butyl-4-methylpent-3-enoyl)oxypropanoic acid
CID 88908691
2-Methylpropyl 2-tert-butyl-2-(hydroxymethyl)-4-methylpent-3-enoate
CID 89086693
3-(2-Tert-butyl-2,4-dimethylpent-3-enoyl)oxypropanoic acid
CID 89109822

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate (CID 14967443) is ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate is CCOC(=O)C(C=C=C(C)C(C)(C)C)C(C)(C)O.
What is the InChIKey of ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate?
The InChIKey is CUSSMUWHSNYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-18-13(16)12(15(6,7)17)10-9-11(2)14(3,4)5/h10,12,17H,8H2,1-7H3.
What are the key properties of ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate?
ethyl 2-(2-hydroxypropan-2-yl)-5,6,6-trimethylhepta-3,4-dienoate has a molecular weight of 254.37 g/mol, XLogP of 3.08, 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)-5,6,6-trimethylhepta-3,4-dienoate is sourced from PubChem (CID 14967443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).