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

C11H18O2 — CID 118517755

IUPAC(Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol
SMILESC#C[C@H](OC)[C@H](/C=C(/C)CO)CC
InChIInChI=1S/C11H18O2/c1-5-10(7-9(3)8-12)11(6-2)13-4/h2,7,10-12H,5,8H2,1,3-4H3/b9-7-/t10-,11-/m0/s1
InChIKeyVDORPKLZMBAYOX-RHJQIECPSA-N
MW182.26 g/mol
LogP1.60
Rot. Bonds5

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

(Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol (PubChem CID 118517755) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol
PubChem CID118517755
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol
SMILESC#C[C@H](OC)[C@H](/C=C(/C)CO)CC
InChIInChI=1S/C11H18O2/c1-5-10(7-9(3)8-12)11(6-2)13-4/h2,7,10-12H,5,8H2,1,3-4H3/b9-7-/t10-,11-/m0/s1
InChIKeyVDORPKLZMBAYOX-RHJQIECPSA-N
XLogP1.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.60
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'}

Analyze (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol?
The IUPAC name of (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol (CID 118517755) is (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol.
What is the SMILES notation for (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol?
The canonical SMILES for (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol is C#C[C@H](OC)[C@H](/C=C(/C)CO)CC.
What is the InChIKey of (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol?
The InChIKey is VDORPKLZMBAYOX-RHJQIECPSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-10(7-9(3)8-12)11(6-2)13-4/h2,7,10-12H,5,8H2,1,3-4H3/b9-7-/t10-,11-/m0/s1.
What are the key properties of (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol?
(Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol has a molecular weight of 182.26 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol is sourced from PubChem (CID 118517755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).