ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate

C19H32O3 — CID 10957822

IUPACethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate
SMILESC=C(C)C(=C)C(CCCCCCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C19H32O3/c1-7-9-10-11-12-13-17(15(5)14(3)4)18(16(6)20)19(21)22-8-2/h17-18H,3,5,7-13H2,1-2,4,6H3
InChIKeyKZYLGYXJJZSKMA-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.86
Rot. Bonds12

About ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate

ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate (PubChem CID 10957822) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate
PubChem CID10957822
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate
SMILESC=C(C)C(=C)C(CCCCCCC)C(C(C)=O)C(=O)OCC
InChIInChI=1S/C19H32O3/c1-7-9-10-11-12-13-17(15(5)14(3)4)18(16(6)20)19(21)22-8-2/h17-18H,3,5,7-13H2,1-2,4,6H3
InChIKeyKZYLGYXJJZSKMA-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.86
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate?
The IUPAC name of ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate (CID 10957822) is ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate.
What is the SMILES notation for ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate?
The canonical SMILES for ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate is C=C(C)C(=C)C(CCCCCCC)C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate?
The InChIKey is KZYLGYXJJZSKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-7-9-10-11-12-13-17(15(5)14(3)4)18(16(6)20)19(21)22-8-2/h17-18H,3,5,7-13H2,1-2,4,6H3.
What are the key properties of ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate?
ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate has a molecular weight of 308.46 g/mol, XLogP of 4.86, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-(3-methylbuta-1,3-dien-2-yl)decanoate is sourced from PubChem (CID 10957822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).