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

C13H22O3 — CID 118517714

IUPAC(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol
SMILESCC#C[C@H](OCOC)[C@H](/C=C(\C)CO)CC
InChIInChI=1S/C13H22O3/c1-5-7-13(16-10-15-4)12(6-2)8-11(3)9-14/h8,12-14H,6,9-10H2,1-4H3/b11-8+/t12-,13-/m0/s1
InChIKeyZWLMRJFDGXUTQR-DPGNGVPNSA-N
MW226.32 g/mol
LogP1.96
Rot. Bonds7

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

(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol (PubChem CID 118517714) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol
PubChem CID118517714
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol
SMILESCC#C[C@H](OCOC)[C@H](/C=C(\C)CO)CC
InChIInChI=1S/C13H22O3/c1-5-7-13(16-10-15-4)12(6-2)8-11(3)9-14/h8,12-14H,6,9-10H2,1-4H3/b11-8+/t12-,13-/m0/s1
InChIKeyZWLMRJFDGXUTQR-DPGNGVPNSA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol?
The IUPAC name of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol (CID 118517714) is (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol.
What is the SMILES notation for (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol?
The canonical SMILES for (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol is CC#C[C@H](OCOC)[C@H](/C=C(\C)CO)CC.
What is the InChIKey of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol?
The InChIKey is ZWLMRJFDGXUTQR-DPGNGVPNSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-13(16-10-15-4)12(6-2)8-11(3)9-14/h8,12-14H,6,9-10H2,1-4H3/b11-8+/t12-,13-/m0/s1.
What are the key properties of (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol?
(E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol has a molecular weight of 226.32 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-4-ethyl-5-(methoxymethoxy)-2-methyloct-2-en-6-yn-1-ol is sourced from PubChem (CID 118517714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).