3-Methyl-3-butenyl hexanoate

C11H20O2 — CID 6429317

IUPAC3-methylbut-3-enyl hexanoate
SMILESCCCCCC(=O)OCCC(=C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3
InChIKeyPFKCNOUVNPEGIF-UHFFFAOYSA-N
MW184.27 g/mol
LogP3.80
Rot. Bonds8

About 3-Methyl-3-butenyl hexanoate

3-Methyl-3-butenyl hexanoate (PubChem CID 6429317) has the molecular formula C11H20O2 and a molecular weight of 184.27 g/mol. Its IUPAC name is 3-methylbut-3-enyl hexanoate.

Molecular Properties

Compound Name3-Methyl-3-butenyl hexanoate
PubChem CID6429317
Molecular FormulaC11H20O2
Molecular Weight184.27 g/mol
Exact Mass184.15
IUPAC Name3-methylbut-3-enyl hexanoate
SMILESCCCCCC(=O)OCCC(=C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3
InChIKeyPFKCNOUVNPEGIF-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity161

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 53.80
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

3-Hexenyl hexanoate, (3Z)-
CID 5352543
3-Hexenyl hexanoate, (3E)-
CID 5352975
3-Methyl-3-butenyl butanoate
CID 6429316
Ethyl 6-heptenoate
CID 560341
Ethyl 4-methyl-4-pentenoate
CID 3416433
Ethyl 5-methylhex-5-enoate
CID 557516
3-Butenoic acid, 3-methyl-, (3-methyl-3-butenyl) ester
CID 549289
3-Methylenehexyl acetate
CID 14416698
3-Methyl-3-butenyl eicosanoate
CID 56936017
3-Methyl-3-butenyl docosanoate
CID 56936018
5-Hexenoic acid, 5-methyl-, methyl ester
CID 642298
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221

Frequently Asked Questions

What is the IUPAC name of 3-Methyl-3-butenyl hexanoate?
The IUPAC name of 3-Methyl-3-butenyl hexanoate (CID 6429317) is 3-methylbut-3-enyl hexanoate.
What is the SMILES notation for 3-Methyl-3-butenyl hexanoate?
The canonical SMILES for 3-Methyl-3-butenyl hexanoate is CCCCCC(=O)OCCC(=C)C.
What is the InChIKey of 3-Methyl-3-butenyl hexanoate?
The InChIKey is PFKCNOUVNPEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h2,4-9H2,1,3H3.
What are the key properties of 3-Methyl-3-butenyl hexanoate?
3-Methyl-3-butenyl hexanoate has a molecular weight of 184.27 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methyl-3-butenyl hexanoate is sourced from PubChem (CID 6429317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).