(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol

C12H20O2 — CID 118517789

IUPAC(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol
SMILESCC#C[C@H](OC)[C@H](/C=C(\C)CO)CC
InChIInChI=1S/C12H20O2/c1-5-7-12(14-4)11(6-2)8-10(3)9-13/h8,11-13H,6,9H2,1-4H3/b10-8+/t11-,12-/m0/s1
InChIKeyHHZZXEOIQOWKPR-IMNITIESSA-N
MW196.29 g/mol
LogP1.99
Rot. Bonds5

About (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol

(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol (PubChem CID 118517789) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol
PubChem CID118517789
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol
SMILESCC#C[C@H](OC)[C@H](/C=C(\C)CO)CC
InChIInChI=1S/C12H20O2/c1-5-7-12(14-4)11(6-2)8-10(3)9-13/h8,11-13H,6,9H2,1-4H3/b10-8+/t11-,12-/m0/s1
InChIKeyHHZZXEOIQOWKPR-IMNITIESSA-N
XLogP1.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol?
The IUPAC name of (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol (CID 118517789) is (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol.
What is the SMILES notation for (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol?
The canonical SMILES for (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol is CC#C[C@H](OC)[C@H](/C=C(\C)CO)CC.
What is the InChIKey of (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol?
The InChIKey is HHZZXEOIQOWKPR-IMNITIESSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-12(14-4)11(6-2)8-10(3)9-13/h8,11-13H,6,9H2,1-4H3/b10-8+/t11-,12-/m0/s1.
What are the key properties of (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol?
(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol has a molecular weight of 196.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol is sourced from PubChem (CID 118517789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).