methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate

C13H18O3 — CID 44632200

IUPACmethyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate
SMILESC#CC[C@@H](OC)/C(C)=C\C=C(/C)C(=O)OC
InChIInChI=1S/C13H18O3/c1-6-7-12(15-4)10(2)8-9-11(3)13(14)16-5/h1,8-9,12H,7H2,2-5H3/b10-8-,11-9+/t12-/m1/s1
InChIKeyQEFQCBIQBOGMTJ-ULCDRXIMSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds5

About methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate

methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate (PubChem CID 44632200) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate
PubChem CID44632200
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate
SMILESC#CC[C@@H](OC)/C(C)=C\C=C(/C)C(=O)OC
InChIInChI=1S/C13H18O3/c1-6-7-12(15-4)10(2)8-9-11(3)13(14)16-5/h1,8-9,12H,7H2,2-5H3/b10-8-,11-9+/t12-/m1/s1
InChIKeyQEFQCBIQBOGMTJ-ULCDRXIMSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate?
The IUPAC name of methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate (CID 44632200) is methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate.
What is the SMILES notation for methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate?
The canonical SMILES for methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate is C#CC[C@@H](OC)/C(C)=C\C=C(/C)C(=O)OC.
What is the InChIKey of methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate?
The InChIKey is QEFQCBIQBOGMTJ-ULCDRXIMSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-7-12(15-4)10(2)8-9-11(3)13(14)16-5/h1,8-9,12H,7H2,2-5H3/b10-8-,11-9+/t12-/m1/s1.
What are the key properties of methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate?
methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate has a molecular weight of 222.28 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6R)-6-methoxy-2,5-dimethylnona-2,4-dien-8-ynoate is sourced from PubChem (CID 44632200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).