ethyl (E)-2-acetyldodec-4-enoate

C16H28O3 — CID 11807703

IUPACethyl (E)-2-acetyldodec-4-enoate
SMILESCCCCCCC/C=C/CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O3/c1-4-6-7-8-9-10-11-12-13-15(14(3)17)16(18)19-5-2/h11-12,15H,4-10,13H2,1-3H3/b12-11+
InChIKeyXNYCRXQMAVBPRZ-VAWYXSNFSA-N
MW268.40 g/mol
LogP4.06
Rot. Bonds11

About ethyl (E)-2-acetyldodec-4-enoate

ethyl (E)-2-acetyldodec-4-enoate (PubChem CID 11807703) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl (E)-2-acetyldodec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyldodec-4-enoate
PubChem CID11807703
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl (E)-2-acetyldodec-4-enoate
SMILESCCCCCCC/C=C/CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H28O3/c1-4-6-7-8-9-10-11-12-13-15(14(3)17)16(18)19-5-2/h11-12,15H,4-10,13H2,1-3H3/b12-11+
InChIKeyXNYCRXQMAVBPRZ-VAWYXSNFSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Oxotetradec-6-en-8,10,12-triynyl 3-methylbutanoate
CID 162985929
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
methyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate
CID 11032367
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
ethyl (2E)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11680557
(3R,5E,10S,12E)-3,10-diacetyl-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 12157073
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 11723544
2-Ethoxycarbonyl-9-cycloheptadecenone
CID 22820554

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyldodec-4-enoate?
The IUPAC name of ethyl (E)-2-acetyldodec-4-enoate (CID 11807703) is ethyl (E)-2-acetyldodec-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyldodec-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyldodec-4-enoate is CCCCCCC/C=C/CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyldodec-4-enoate?
The InChIKey is XNYCRXQMAVBPRZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-6-7-8-9-10-11-12-13-15(14(3)17)16(18)19-5-2/h11-12,15H,4-10,13H2,1-3H3/b12-11+.
What are the key properties of ethyl (E)-2-acetyldodec-4-enoate?
ethyl (E)-2-acetyldodec-4-enoate has a molecular weight of 268.40 g/mol, XLogP of 4.06, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyldodec-4-enoate is sourced from PubChem (CID 11807703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).