hept-4-en-2-yl butanoate

C11H20O2 — CID 529502

IUPAChept-4-en-2-yl butanoate
SMILESCCC=CCC(C)OC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyWIBPCRFLIFYVAN-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds6

About hept-4-en-2-yl butanoate

hept-4-en-2-yl butanoate (PubChem CID 529502) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hept-4-en-2-yl butanoate.

Molecular Properties

Compound Namehept-4-en-2-yl butanoate
PubChem CID529502
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehept-4-en-2-yl butanoate
SMILESCCC=CCC(C)OC(=O)CCC
InChIInChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyWIBPCRFLIFYVAN-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-4-en-2-yl butanoate?
The IUPAC name of hept-4-en-2-yl butanoate (CID 529502) is hept-4-en-2-yl butanoate.
What is the SMILES notation for hept-4-en-2-yl butanoate?
The canonical SMILES for hept-4-en-2-yl butanoate is CCC=CCC(C)OC(=O)CCC.
What is the InChIKey of hept-4-en-2-yl butanoate?
The InChIKey is WIBPCRFLIFYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-9-10(3)13-11(12)8-5-2/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of hept-4-en-2-yl butanoate?
hept-4-en-2-yl butanoate has a molecular weight of 184.28 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-4-en-2-yl butanoate is sourced from PubChem (CID 529502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).