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

C10H18O3 — CID 66040491

IUPACethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate
SMILESC=CC(C)(O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-6-10(5,12)9(3,4)8(11)13-7-2/h6,12H,1,7H2,2-5H3
InChIKeyAPOJZQVBQDJBOQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds4

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

ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate (PubChem CID 66040491) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate
PubChem CID66040491
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate
SMILESC=CC(C)(O)C(C)(C)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-6-10(5,12)9(3,4)8(11)13-7-2/h6,12H,1,7H2,2-5H3
InChIKeyAPOJZQVBQDJBOQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate?
The IUPAC name of ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate (CID 66040491) is ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate is C=CC(C)(O)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate?
The InChIKey is APOJZQVBQDJBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-10(5,12)9(3,4)8(11)13-7-2/h6,12H,1,7H2,2-5H3.
What are the key properties of ethyl 3-hydroxy-2,2,3-trimethylpent-4-enoate?
ethyl 3-hydroxy-2,2,3-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-2,2,3-trimethylpent-4-enoate is sourced from PubChem (CID 66040491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).