ethyl 2-but-3-enylheptanoate

C13H24O2 — CID 141221895

IUPACethyl 2-but-3-enylheptanoate
SMILESC=CCCC(CCCCC)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-4-7-9-11-12(10-8-5-2)13(14)15-6-3/h5,12H,2,4,6-11H2,1,3H3
InChIKeyYQNSYMINCLCXHM-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds9

About ethyl 2-but-3-enylheptanoate

ethyl 2-but-3-enylheptanoate (PubChem CID 141221895) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 2-but-3-enylheptanoate.

Molecular Properties

Compound Nameethyl 2-but-3-enylheptanoate
PubChem CID141221895
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 2-but-3-enylheptanoate
SMILESC=CCCC(CCCCC)C(=O)OCC
InChIInChI=1S/C13H24O2/c1-4-7-9-11-12(10-8-5-2)13(14)15-6-3/h5,12H,2,4,6-11H2,1,3H3
InChIKeyYQNSYMINCLCXHM-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-3-enylheptanoate?
The IUPAC name of ethyl 2-but-3-enylheptanoate (CID 141221895) is ethyl 2-but-3-enylheptanoate.
What is the SMILES notation for ethyl 2-but-3-enylheptanoate?
The canonical SMILES for ethyl 2-but-3-enylheptanoate is C=CCCC(CCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-but-3-enylheptanoate?
The InChIKey is YQNSYMINCLCXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-7-9-11-12(10-8-5-2)13(14)15-6-3/h5,12H,2,4,6-11H2,1,3H3.
What are the key properties of ethyl 2-but-3-enylheptanoate?
ethyl 2-but-3-enylheptanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-3-enylheptanoate is sourced from PubChem (CID 141221895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).