ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate

C16H26O3 — CID 134980467

IUPACethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate
SMILESC/C=C(\CCC=C(C)C)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-14(10-8-9-12(3)4)11-15(13(5)17)16(18)19-7-2/h6,9,15H,7-8,10-11H2,1-5H3/b14-6+
InChIKeyIZILFIVJVSNCSK-MKMNVTDBSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds8

About ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate

ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate (PubChem CID 134980467) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate.

Molecular Properties

Compound Nameethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate
PubChem CID134980467
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate
SMILESC/C=C(\CCC=C(C)C)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-6-14(10-8-9-12(3)4)11-15(13(5)17)16(18)19-7-2/h6,9,15H,7-8,10-11H2,1-5H3/b14-6+
InChIKeyIZILFIVJVSNCSK-MKMNVTDBSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 21263168
Citronellyl decanoate
CID 57353225
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Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Ebelactone B
CID 6436821
Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082
Octyldodecyl Erucate
CID 57478457
Ethyl 13-cyclopent-2-en-1-yltridecanoate
CID 2700

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate?
The IUPAC name of ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate (CID 134980467) is ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate.
What is the SMILES notation for ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate?
The canonical SMILES for ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate is C/C=C(\CCC=C(C)C)CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate?
The InChIKey is IZILFIVJVSNCSK-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-14(10-8-9-12(3)4)11-15(13(5)17)16(18)19-7-2/h6,9,15H,7-8,10-11H2,1-5H3/b14-6+.
What are the key properties of ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate?
ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-acetyl-4-ethylidene-8-methylnon-7-enoate is sourced from PubChem (CID 134980467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).