ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate

C10H18O3 — CID 11446766

IUPACethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate
SMILESC=C(C)C(O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-6-13-9(12)10(4,5)8(11)7(2)3/h8,11H,2,6H2,1,3-5H3
InChIKeyMWWJVKDWRBLTNN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds4

About ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate

ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate (PubChem CID 11446766) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate
PubChem CID11446766
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate
SMILESC=C(C)C(O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-6-13-9(12)10(4,5)8(11)7(2)3/h8,11H,2,6H2,1,3-5H3
InChIKeyMWWJVKDWRBLTNN-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.51
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

Ethyl 3-hydroxy-4-methyl-2-methylidenepentanoate
CID 11401033
(E,3R,7R)-3,7-dihydroxy-2,2,4-trimethyloct-4-enoic acid
CID 170989184
Ethyl 2-(1-hydroxy-2,2-dimethylpropyl)-5,6,6-trimethylhepta-3,4-dienoate
CID 10989694
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
3-Hydroxy-4-methyl-4-pentenoic acid
CID 12740486
Ethyl 3-hydroxy-4,4-dimethyl-2-methylidenepentanoate
CID 57708235
ethyl (2S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-5,6,6-trimethylhepta-3,4-dienoate
CID 10978925
(2R,3R)-3-hydroxy-2,4-dimethylpent-4-enoic acid
CID 13152658
methyl (Z,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate
CID 14608597
3-Hydroperoxy-4,4-dimethyl-2-methylidenepentanoic acid
CID 15082507
[(2S,3R)-3-hydroxy-2,4-dimethylpent-4-enyl] 2,2-dimethylpropanoate
CID 16039430
methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate
CID 71480884

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate?
The IUPAC name of ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate (CID 11446766) is ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate is C=C(C)C(O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate?
The InChIKey is MWWJVKDWRBLTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-13-9(12)10(4,5)8(11)7(2)3/h8,11H,2,6H2,1,3-5H3.
What are the key properties of ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate?
ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2,4-trimethylpent-4-enoate is sourced from PubChem (CID 11446766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).