ethyl 2-acetyl-4-methyltridec-3-enoate

C18H32O3 — CID 142358054

IUPACethyl 2-acetyl-4-methyltridec-3-enoate
SMILESCCCCCCCCCC(C)=CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14,17H,5-13H2,1-4H3
InChIKeyIOWTVWFGSGAXBU-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.84
Rot. Bonds12

About ethyl 2-acetyl-4-methyltridec-3-enoate

ethyl 2-acetyl-4-methyltridec-3-enoate (PubChem CID 142358054) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 2-acetyl-4-methyltridec-3-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-methyltridec-3-enoate
PubChem CID142358054
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl 2-acetyl-4-methyltridec-3-enoate
SMILESCCCCCCCCCC(C)=CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14,17H,5-13H2,1-4H3
InChIKeyIOWTVWFGSGAXBU-UHFFFAOYSA-N
XLogP4.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.84
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

ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl 2-acetyl-4,4-dichlorobut-3-enoate
CID 46495044
diethyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237476
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
3-methylpentadec-2-enamide
CID 174903366
acetic acid;ethyl octanoate
CID 173135916
ethyl acetate;decakis(heptane)
CID 173339657
dodecane;ethyl acetate
CID 173033257
ethyl acetate;pentakis(heptane)
CID 173012961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-methyltridec-3-enoate?
The IUPAC name of ethyl 2-acetyl-4-methyltridec-3-enoate (CID 142358054) is ethyl 2-acetyl-4-methyltridec-3-enoate.
What is the SMILES notation for ethyl 2-acetyl-4-methyltridec-3-enoate?
The canonical SMILES for ethyl 2-acetyl-4-methyltridec-3-enoate is CCCCCCCCCC(C)=CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-4-methyltridec-3-enoate?
The InChIKey is IOWTVWFGSGAXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-5-7-8-9-10-11-12-13-15(3)14-17(16(4)19)18(20)21-6-2/h14,17H,5-13H2,1-4H3.
What are the key properties of ethyl 2-acetyl-4-methyltridec-3-enoate?
ethyl 2-acetyl-4-methyltridec-3-enoate has a molecular weight of 296.45 g/mol, XLogP of 4.84, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-methyltridec-3-enoate is sourced from PubChem (CID 142358054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).