ethyl 3-ethenyl-3,7-dimethyloct-6-enoate

C14H24O2 — CID 14942085

IUPACethyl 3-ethenyl-3,7-dimethyloct-6-enoate
SMILESC=CC(C)(CCC=C(C)C)CC(=O)OCC
InChIInChI=1S/C14H24O2/c1-6-14(5,10-8-9-12(3)4)11-13(15)16-7-2/h6,9H,1,7-8,10-11H2,2-5H3
InChIKeyJLGMPDDNGJQNFQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.88
Rot. Bonds7

About ethyl 3-ethenyl-3,7-dimethyloct-6-enoate

ethyl 3-ethenyl-3,7-dimethyloct-6-enoate (PubChem CID 14942085) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 3-ethenyl-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameethyl 3-ethenyl-3,7-dimethyloct-6-enoate
PubChem CID14942085
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 3-ethenyl-3,7-dimethyloct-6-enoate
SMILESC=CC(C)(CCC=C(C)C)CC(=O)OCC
InChIInChI=1S/C14H24O2/c1-6-14(5,10-8-9-12(3)4)11-13(15)16-7-2/h6,9H,1,7-8,10-11H2,2-5H3
InChIKeyJLGMPDDNGJQNFQ-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.88
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 ethyl 3-ethenyl-3,7-dimethyloct-6-enoate?
The IUPAC name of ethyl 3-ethenyl-3,7-dimethyloct-6-enoate (CID 14942085) is ethyl 3-ethenyl-3,7-dimethyloct-6-enoate.
What is the SMILES notation for ethyl 3-ethenyl-3,7-dimethyloct-6-enoate?
The canonical SMILES for ethyl 3-ethenyl-3,7-dimethyloct-6-enoate is C=CC(C)(CCC=C(C)C)CC(=O)OCC.
What is the InChIKey of ethyl 3-ethenyl-3,7-dimethyloct-6-enoate?
The InChIKey is JLGMPDDNGJQNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-14(5,10-8-9-12(3)4)11-13(15)16-7-2/h6,9H,1,7-8,10-11H2,2-5H3.
What are the key properties of ethyl 3-ethenyl-3,7-dimethyloct-6-enoate?
ethyl 3-ethenyl-3,7-dimethyloct-6-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenyl-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 14942085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).