ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate

C17H30O3 — CID 134916422

IUPACethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)(C=C=CC(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-9-20-14(19)17(8,13(18)16(5,6)7)12-10-11-15(2,3)4/h11-13,18H,9H2,1-8H3
InChIKeyHRJNBGFHICDHCY-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.72
Rot. Bonds4

About ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate

ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate (PubChem CID 134916422) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
PubChem CID134916422
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate
SMILESCCOC(=O)C(C)(C=C=CC(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C17H30O3/c1-9-20-14(19)17(8,13(18)16(5,6)7)12-10-11-15(2,3)4/h11-13,18H,9H2,1-8H3
InChIKeyHRJNBGFHICDHCY-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
Methyl (2r,3s)-2,3-dimethyl-3-ethyl-2-(1(s)-hydroxyethyl)-4-pentenoate
CID 177255964
t-Butyl (3r)-3-hydroxyl-5-hexenoate
CID 11171417
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
methyl (3R,4S)-3-hydroxy-4-methylhex-5-enoate
CID 11586337
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
methyl (2R,3S)-2-ethenyl-3-hydroxy-4-methylpentanoate
CID 13348223
ethyl (3R)-3-hydroxy-2,2-dimethylhexa-4,5-dienoate
CID 134856908
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5-dimethylnona-3,4-dienoate
CID 134916402
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
CID 134916423
ethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 134977277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate (CID 134916422) is ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate is CCOC(=O)C(C)(C=C=CC(C)(C)C)C(O)C(C)(C)C.
What is the InChIKey of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate?
The InChIKey is HRJNBGFHICDHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-9-20-14(19)17(8,13(18)16(5,6)7)12-10-11-15(2,3)4/h11-13,18H,9H2,1-8H3.
What are the key properties of ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate?
ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate has a molecular weight of 282.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-2,6,6-trimethylhepta-3,4-dienoate is sourced from PubChem (CID 134916422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).