ethyl 2-acetyl-2-pent-4-enylhept-6-enoate

C16H26O3 — CID 86194453

IUPACethyl 2-acetyl-2-pent-4-enylhept-6-enoate
SMILESC=CCCCC(CCCC=C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-8-10-12-16(14(4)17,13-11-9-6-2)15(18)19-7-3/h5-6H,1-2,7-13H2,3-4H3
InChIKeySDULQQCVDMUYOG-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds11

About ethyl 2-acetyl-2-pent-4-enylhept-6-enoate

ethyl 2-acetyl-2-pent-4-enylhept-6-enoate (PubChem CID 86194453) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-acetyl-2-pent-4-enylhept-6-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-pent-4-enylhept-6-enoate
PubChem CID86194453
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-acetyl-2-pent-4-enylhept-6-enoate
SMILESC=CCCCC(CCCC=C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-8-10-12-16(14(4)17,13-11-9-6-2)15(18)19-7-3/h5-6H,1-2,7-13H2,3-4H3
InChIKeySDULQQCVDMUYOG-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
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': '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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-pent-4-enylhept-6-enoate?
The IUPAC name of ethyl 2-acetyl-2-pent-4-enylhept-6-enoate (CID 86194453) is ethyl 2-acetyl-2-pent-4-enylhept-6-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-pent-4-enylhept-6-enoate?
The canonical SMILES for ethyl 2-acetyl-2-pent-4-enylhept-6-enoate is C=CCCCC(CCCC=C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-pent-4-enylhept-6-enoate?
The InChIKey is SDULQQCVDMUYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-8-10-12-16(14(4)17,13-11-9-6-2)15(18)19-7-3/h5-6H,1-2,7-13H2,3-4H3.
What are the key properties of ethyl 2-acetyl-2-pent-4-enylhept-6-enoate?
ethyl 2-acetyl-2-pent-4-enylhept-6-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-pent-4-enylhept-6-enoate is sourced from PubChem (CID 86194453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).