ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate

C16H26O3 — CID 134988367

IUPACethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
SMILESC=CC(O)C(C)(C=C=C(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-8-13(17)16(7,14(18)19-9-2)11-10-12(3)15(4,5)6/h8,11,13,17H,1,9H2,2-7H3
InChIKeyOGNPMQKCCZEERU-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.25
Rot. Bonds5

About ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate

ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate (PubChem CID 134988367) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
PubChem CID134988367
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate
SMILESC=CC(O)C(C)(C=C=C(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-8-13(17)16(7,14(18)19-9-2)11-10-12(3)15(4,5)6/h8,11,13,17H,1,9H2,2-7H3
InChIKeyOGNPMQKCCZEERU-UHFFFAOYSA-N
XLogP3.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
Tert-butyl 3-hydroxypent-4-enoate
CID 11769016
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
Ethyl 2-(1-hydroxyethyl)but-3-enoate
CID 10397078
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
Ethyl 2-(1-hydroxyprop-2-enyl)-5-methylnona-3,4-dienoate
CID 15681088
[(3S)-3-hydroxypent-4-enyl] 2,2-dimethylpropanoate
CID 56954179
ethyl (2S,3S)-3-hydroxy-2-methylpent-4-enoate
CID 57337738
Isobutyl erythro,threo-3-hydroxy-2-methyl-4-pentenoate
CID 73196157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
The IUPAC name of ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate (CID 134988367) is ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
The canonical SMILES for ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate is C=CC(O)C(C)(C=C=C(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
The InChIKey is OGNPMQKCCZEERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-8-13(17)16(7,14(18)19-9-2)11-10-12(3)15(4,5)6/h8,11,13,17H,1,9H2,2-7H3.
What are the key properties of ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate?
ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxyprop-2-enyl)-2,5,6,6-tetramethylhepta-3,4-dienoate is sourced from PubChem (CID 134988367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).