methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate

C11H16O3 — CID 71480884

IUPACmethyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate
SMILESC#C/C=C(\C)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H16O3/c1-6-7-8(2)9(12)11(3,4)10(13)14-5/h1,7,9,12H,2-5H3/b8-7+/t9-/m1/s1
InChIKeyQXLYMBPEAAOFPZ-FCZSHJHJSA-N
MW196.25 g/mol
LogP1.13
Rot. Bonds3

About methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate

methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate (PubChem CID 71480884) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate.

Molecular Properties

Compound Namemethyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate
PubChem CID71480884
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate
SMILESC#C/C=C(\C)[C@@H](O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H16O3/c1-6-7-8(2)9(12)11(3,4)10(13)14-5/h1,7,9,12H,2-5H3/b8-7+/t9-/m1/s1
InChIKeyQXLYMBPEAAOFPZ-FCZSHJHJSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate?
The IUPAC name of methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate (CID 71480884) is methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate.
What is the SMILES notation for methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate?
The canonical SMILES for methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate is C#C/C=C(\C)[C@@H](O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate?
The InChIKey is QXLYMBPEAAOFPZ-FCZSHJHJSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-7-8(2)9(12)11(3,4)10(13)14-5/h1,7,9,12H,2-5H3/b8-7+/t9-/m1/s1.
What are the key properties of methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate?
methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-3-hydroxy-2,2,4-trimethylhept-4-en-6-ynoate is sourced from PubChem (CID 71480884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).