ethyl 3,7-dimethyloct-6-enoate

C12H22O2 — CID 549715

IUPACethyl 3,7-dimethyloct-6-enoate
SMILESCCOC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,11H,5-6,8-9H2,1-4H3
InChIKeyUAIOJGGMISJMMY-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About ethyl 3,7-dimethyloct-6-enoate

ethyl 3,7-dimethyloct-6-enoate (PubChem CID 549715) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameethyl 3,7-dimethyloct-6-enoate
PubChem CID549715
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 3,7-dimethyloct-6-enoate
SMILESCCOC(=O)CC(C)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,11H,5-6,8-9H2,1-4H3
InChIKeyUAIOJGGMISJMMY-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
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 3,7-dimethyloct-6-enoate?
The IUPAC name of ethyl 3,7-dimethyloct-6-enoate (CID 549715) is ethyl 3,7-dimethyloct-6-enoate.
What is the SMILES notation for ethyl 3,7-dimethyloct-6-enoate?
The canonical SMILES for ethyl 3,7-dimethyloct-6-enoate is CCOC(=O)CC(C)CCC=C(C)C.
What is the InChIKey of ethyl 3,7-dimethyloct-6-enoate?
The InChIKey is UAIOJGGMISJMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,11H,5-6,8-9H2,1-4H3.
What are the key properties of ethyl 3,7-dimethyloct-6-enoate?
ethyl 3,7-dimethyloct-6-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 549715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).