ethyl 2-butylhepta-2,3-dienoate

C13H22O2 — CID 134898007

IUPACethyl 2-butylhepta-2,3-dienoate
SMILESCCCC=C=C(CCCC)C(=O)OCC
InChIInChI=1S/C13H22O2/c1-4-7-9-11-12(10-8-5-2)13(14)15-6-3/h9H,4-8,10H2,1-3H3
InChIKeyMZMFBDSTLMETNZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds7

About ethyl 2-butylhepta-2,3-dienoate

ethyl 2-butylhepta-2,3-dienoate (PubChem CID 134898007) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl 2-butylhepta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-butylhepta-2,3-dienoate
PubChem CID134898007
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl 2-butylhepta-2,3-dienoate
SMILESCCCC=C=C(CCCC)C(=O)OCC
InChIInChI=1S/C13H22O2/c1-4-7-9-11-12(10-8-5-2)13(14)15-6-3/h9H,4-8,10H2,1-3H3
InChIKeyMZMFBDSTLMETNZ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butylhepta-2,3-dienoate?
The IUPAC name of ethyl 2-butylhepta-2,3-dienoate (CID 134898007) is ethyl 2-butylhepta-2,3-dienoate.
What is the SMILES notation for ethyl 2-butylhepta-2,3-dienoate?
The canonical SMILES for ethyl 2-butylhepta-2,3-dienoate is CCCC=C=C(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-butylhepta-2,3-dienoate?
The InChIKey is MZMFBDSTLMETNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-7-9-11-12(10-8-5-2)13(14)15-6-3/h9H,4-8,10H2,1-3H3.
What are the key properties of ethyl 2-butylhepta-2,3-dienoate?
ethyl 2-butylhepta-2,3-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butylhepta-2,3-dienoate is sourced from PubChem (CID 134898007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).