ethyl (3R)-3,7-dimethyloct-6-enoate

C12H22O2 — CID 11095603

IUPACethyl (3R)-3,7-dimethyloct-6-enoate
SMILESCCOC(=O)C[C@H](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/t11-/m1/s1
InChIKeyUAIOJGGMISJMMY-LLVKDONJSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About ethyl (3R)-3,7-dimethyloct-6-enoate

ethyl (3R)-3,7-dimethyloct-6-enoate (PubChem CID 11095603) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (3R)-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Nameethyl (3R)-3,7-dimethyloct-6-enoate
PubChem CID11095603
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (3R)-3,7-dimethyloct-6-enoate
SMILESCCOC(=O)C[C@H](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/t11-/m1/s1
InChIKeyUAIOJGGMISJMMY-LLVKDONJSA-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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Related Compounds

CID 9017
CID 9017
CID 10402
CID 10402
CID 8834
CID 8834
CID 8835
CID 8835
CID 60985
CID 60985
CID 7334
CID 7334
CID 61290
CID 61290
CID 114416
CID 114416
CID 61416
CID 61416
CID 21263168
CID 21263168
CID 17465
CID 17465
CID 111440
CID 111440

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3,7-dimethyloct-6-enoate?
The IUPAC name of ethyl (3R)-3,7-dimethyloct-6-enoate (CID 11095603) is ethyl (3R)-3,7-dimethyloct-6-enoate.
What is the SMILES notation for ethyl (3R)-3,7-dimethyloct-6-enoate?
The canonical SMILES for ethyl (3R)-3,7-dimethyloct-6-enoate is CCOC(=O)C[C@H](C)CCC=C(C)C.
What is the InChIKey of ethyl (3R)-3,7-dimethyloct-6-enoate?
The InChIKey is UAIOJGGMISJMMY-LLVKDONJSA-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/t11-/m1/s1.
What are the key properties of ethyl (3R)-3,7-dimethyloct-6-enoate?
ethyl (3R)-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 (3R)-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 11095603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).