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

C10H18O3 — CID 71477999

IUPACethyl 3-hydroxy-3,5-dimethylhex-5-enoate
SMILESC=C(C)CC(C)(O)CC(=O)OCC
InChIInChI=1S/C10H18O3/c1-5-13-9(11)7-10(4,12)6-8(2)3/h12H,2,5-7H2,1,3-4H3
InChIKeyZHNUIONQNNLHJN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds5

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

ethyl 3-hydroxy-3,5-dimethylhex-5-enoate (PubChem CID 71477999) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-3,5-dimethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3,5-dimethylhex-5-enoate
PubChem CID71477999
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3-hydroxy-3,5-dimethylhex-5-enoate
SMILESC=C(C)CC(C)(O)CC(=O)OCC
InChIInChI=1S/C10H18O3/c1-5-13-9(11)7-10(4,12)6-8(2)3/h12H,2,5-7H2,1,3-4H3
InChIKeyZHNUIONQNNLHJN-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3,5-dimethylhex-5-enoate?
The IUPAC name of ethyl 3-hydroxy-3,5-dimethylhex-5-enoate (CID 71477999) is ethyl 3-hydroxy-3,5-dimethylhex-5-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3,5-dimethylhex-5-enoate?
The canonical SMILES for ethyl 3-hydroxy-3,5-dimethylhex-5-enoate is C=C(C)CC(C)(O)CC(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-3,5-dimethylhex-5-enoate?
The InChIKey is ZHNUIONQNNLHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-13-9(11)7-10(4,12)6-8(2)3/h12H,2,5-7H2,1,3-4H3.
What are the key properties of ethyl 3-hydroxy-3,5-dimethylhex-5-enoate?
ethyl 3-hydroxy-3,5-dimethylhex-5-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3,5-dimethylhex-5-enoate is sourced from PubChem (CID 71477999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).