ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate

C10H16O3 — CID 124705619

IUPACethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
SMILESC=C(/C=C(\C)C(=O)OCC)[C@H](C)O
InChIInChI=1S/C10H16O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h6,9,11H,2,5H2,1,3-4H3/b8-6+/t9-/m0/s1
InChIKeyCJQCKWNODADCTE-ORZBULNSSA-N
MW184.23 g/mol
LogP1.43
Rot. Bonds4

About ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate

ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate (PubChem CID 124705619) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
PubChem CID124705619
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate
SMILESC=C(/C=C(\C)C(=O)OCC)[C@H](C)O
InChIInChI=1S/C10H16O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h6,9,11H,2,5H2,1,3-4H3/b8-6+/t9-/m0/s1
InChIKeyCJQCKWNODADCTE-ORZBULNSSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate?
The IUPAC name of ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate (CID 124705619) is ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate is C=C(/C=C(\C)C(=O)OCC)[C@H](C)O.
What is the InChIKey of ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate?
The InChIKey is CJQCKWNODADCTE-ORZBULNSSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-13-10(12)8(3)6-7(2)9(4)11/h6,9,11H,2,5H2,1,3-4H3/b8-6+/t9-/m0/s1.
What are the key properties of ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate?
ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-hydroxy-2-methyl-4-methylidenehex-2-enoate is sourced from PubChem (CID 124705619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).