ethyl 5-hydroxy-3,5-dimethylhex-2-enoate

C10H18O3 — CID 71444373

IUPACethyl 5-hydroxy-3,5-dimethylhex-2-enoate
SMILESCCOC(=O)C=C(C)CC(C)(C)O
InChIInChI=1S/C10H18O3/c1-5-13-9(11)6-8(2)7-10(3,4)12/h6,12H,5,7H2,1-4H3
InChIKeyJZHYQAIVXYHDNC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds4

About ethyl 5-hydroxy-3,5-dimethylhex-2-enoate

ethyl 5-hydroxy-3,5-dimethylhex-2-enoate (PubChem CID 71444373) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 5-hydroxy-3,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-3,5-dimethylhex-2-enoate
PubChem CID71444373
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 5-hydroxy-3,5-dimethylhex-2-enoate
SMILESCCOC(=O)C=C(C)CC(C)(C)O
InChIInChI=1S/C10H18O3/c1-5-13-9(11)6-8(2)7-10(3,4)12/h6,12H,5,7H2,1-4H3
InChIKeyJZHYQAIVXYHDNC-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-3,5-dimethylhex-2-enoate?
The IUPAC name of ethyl 5-hydroxy-3,5-dimethylhex-2-enoate (CID 71444373) is ethyl 5-hydroxy-3,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl 5-hydroxy-3,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl 5-hydroxy-3,5-dimethylhex-2-enoate is CCOC(=O)C=C(C)CC(C)(C)O.
What is the InChIKey of ethyl 5-hydroxy-3,5-dimethylhex-2-enoate?
The InChIKey is JZHYQAIVXYHDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-13-9(11)6-8(2)7-10(3,4)12/h6,12H,5,7H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-3,5-dimethylhex-2-enoate?
ethyl 5-hydroxy-3,5-dimethylhex-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-3,5-dimethylhex-2-enoate is sourced from PubChem (CID 71444373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).