(E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne

C12H20O — CID 118517785

IUPAC(E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne
SMILESC#C[C@H](OC)[C@H](/C=C(\C)CC)CC
InChIInChI=1S/C12H20O/c1-6-10(4)9-11(7-2)12(8-3)13-5/h3,9,11-12H,6-7H2,1-2,4-5H3/b10-9+/t11-,12-/m0/s1
InChIKeyIEHUTCOFAZQVEL-GSGCRYEPSA-N
MW180.29 g/mol
LogP3.02
Rot. Bonds5

About (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne

(E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne (PubChem CID 118517785) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne.

Molecular Properties

Compound Name(E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne
PubChem CID118517785
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne
SMILESC#C[C@H](OC)[C@H](/C=C(\C)CC)CC
InChIInChI=1S/C12H20O/c1-6-10(4)9-11(7-2)12(8-3)13-5/h3,9,11-12H,6-7H2,1-2,4-5H3/b10-9+/t11-,12-/m0/s1
InChIKeyIEHUTCOFAZQVEL-GSGCRYEPSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne with MolForge

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

Launch Full Analysis

Related Compounds

(Z,4S,5R)-4-ethyl-5-methoxy-2-methylhept-2-en-6-yn-1-ol
CID 118517755
(E,4S,5R)-4-ethyl-5-methoxy-2-methyloct-2-en-6-yn-1-ol
CID 118517789
(E)-5-methoxy-3-methylhept-3-ene
CID 59875254
(E,5S)-3,5-dimethylhept-3-ene
CID 25021557
(Z)-2,4-dimethylhex-3-ene
CID 5463169
(Z)-1-methoxy-2-methylbut-1-ene
CID 3033475
(Z,3R,4R,5R)-4-ethyl-7-iodo-3,5-dimethyloct-6-en-1-yne
CID 58999816
(E)-3,5-dimethyloct-3-ene
CID 169006712
(E)-3,5-dimethylhept-4-en-2-one
CID 87291087
(3R)-3-methoxy-3-prop-2-enoxyprop-1-yne
CID 134840075
(E)-5-methoxy-3-methylhept-3-enal
CID 87291849
(3S)-4-methoxyhept-4-en-1-yn-3-amine
CID 167077103

Frequently Asked Questions

What is the IUPAC name of (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne?
The IUPAC name of (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne (CID 118517785) is (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne.
What is the SMILES notation for (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne?
The canonical SMILES for (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne is C#C[C@H](OC)[C@H](/C=C(\C)CC)CC.
What is the InChIKey of (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne?
The InChIKey is IEHUTCOFAZQVEL-GSGCRYEPSA-N. The full InChI is InChI=1S/C12H20O/c1-6-10(4)9-11(7-2)12(8-3)13-5/h3,9,11-12H,6-7H2,1-2,4-5H3/b10-9+/t11-,12-/m0/s1.
What are the key properties of (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne?
(E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne has a molecular weight of 180.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S)-4-ethyl-3-methoxy-6-methyloct-5-en-1-yne is sourced from PubChem (CID 118517785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).