(E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol

C9H14O3 — CID 134853133

IUPAC(E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol
SMILESC#C[C@H](C/C=C/CO)OCOC
InChIInChI=1S/C9H14O3/c1-3-9(12-8-11-2)6-4-5-7-10/h1,4-5,9-10H,6-8H2,2H3/b5-4+/t9-/m1/s1
InChIKeyNWTBARMBRHAPDY-XNPJLODASA-N
MW170.21 g/mol
LogP0.55
Rot. Bonds6

About (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol

(E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol (PubChem CID 134853133) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol
PubChem CID134853133
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol
SMILESC#C[C@H](C/C=C/CO)OCOC
InChIInChI=1S/C9H14O3/c1-3-9(12-8-11-2)6-4-5-7-10/h1,4-5,9-10H,6-8H2,2H3/b5-4+/t9-/m1/s1
InChIKeyNWTBARMBRHAPDY-XNPJLODASA-N
XLogP0.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.55
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,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol?
The IUPAC name of (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol (CID 134853133) is (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol.
What is the SMILES notation for (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol?
The canonical SMILES for (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol is C#C[C@H](C/C=C/CO)OCOC.
What is the InChIKey of (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol?
The InChIKey is NWTBARMBRHAPDY-XNPJLODASA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9(12-8-11-2)6-4-5-7-10/h1,4-5,9-10H,6-8H2,2H3/b5-4+/t9-/m1/s1.
What are the key properties of (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol?
(E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol has a molecular weight of 170.21 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(methoxymethoxy)hept-2-en-6-yn-1-ol is sourced from PubChem (CID 134853133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).