ethyl (E,6R)-6-methylnon-2-en-8-ynoate

C12H18O2 — CID 71475126

IUPACethyl (E,6R)-6-methylnon-2-en-8-ynoate
SMILESC#CC[C@H](C)CC/C=C/C(=O)OCC
InChIInChI=1S/C12H18O2/c1-4-8-11(3)9-6-7-10-12(13)14-5-2/h1,7,10-11H,5-6,8-9H2,2-3H3/b10-7+/t11-/m0/s1
InChIKeyPRHMFRFXGAGJFN-HUYFXPKMSA-N
MW194.27 g/mol
LogP2.55
Rot. Bonds6

About ethyl (E,6R)-6-methylnon-2-en-8-ynoate

ethyl (E,6R)-6-methylnon-2-en-8-ynoate (PubChem CID 71475126) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl (E,6R)-6-methylnon-2-en-8-ynoate.

Molecular Properties

Compound Nameethyl (E,6R)-6-methylnon-2-en-8-ynoate
PubChem CID71475126
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl (E,6R)-6-methylnon-2-en-8-ynoate
SMILESC#CC[C@H](C)CC/C=C/C(=O)OCC
InChIInChI=1S/C12H18O2/c1-4-8-11(3)9-6-7-10-12(13)14-5-2/h1,7,10-11H,5-6,8-9H2,2-3H3/b10-7+/t11-/m0/s1
InChIKeyPRHMFRFXGAGJFN-HUYFXPKMSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Kinoprene
CID 6434236
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Kinoprene, S-
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Propargyl 3,7,11-trimethyl-2,4-dodecadienoate
CID 37852
3,7-Dimethyloct-6-enyl but-2-enoate
CID 50024
(E)-Ethyl 3-cyclohexylacrylate
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ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
Ethyl 5-methylhex-2-enoate
CID 6436900
Ethyl (Z)-3-cyclohexylacrylate
CID 5358359
(3E,5R,6E,8S,9E,13S,14R)-8-methoxy-5,9,13,14-tetramethyl-5-prop-2-ynoxy-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 162646810
Hlmuttcljkoubn-yrnvussqsa-
CID 14691748

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6R)-6-methylnon-2-en-8-ynoate?
The IUPAC name of ethyl (E,6R)-6-methylnon-2-en-8-ynoate (CID 71475126) is ethyl (E,6R)-6-methylnon-2-en-8-ynoate.
What is the SMILES notation for ethyl (E,6R)-6-methylnon-2-en-8-ynoate?
The canonical SMILES for ethyl (E,6R)-6-methylnon-2-en-8-ynoate is C#CC[C@H](C)CC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E,6R)-6-methylnon-2-en-8-ynoate?
The InChIKey is PRHMFRFXGAGJFN-HUYFXPKMSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-8-11(3)9-6-7-10-12(13)14-5-2/h1,7,10-11H,5-6,8-9H2,2-3H3/b10-7+/t11-/m0/s1.
What are the key properties of ethyl (E,6R)-6-methylnon-2-en-8-ynoate?
ethyl (E,6R)-6-methylnon-2-en-8-ynoate has a molecular weight of 194.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6R)-6-methylnon-2-en-8-ynoate is sourced from PubChem (CID 71475126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).