methyl (2R)-2,7-dimethyloct-6-enoate

C11H20O2 — CID 163009702

IUPACmethyl (2R)-2,7-dimethyloct-6-enoate
SMILESCOC(=O)[C@H](C)CCCC=C(C)C
InChIInChI=1S/C11H20O2/c1-9(2)7-5-6-8-10(3)11(12)13-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyPCSUEYYJYRJKHF-SNVBAGLBSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About methyl (2R)-2,7-dimethyloct-6-enoate

methyl (2R)-2,7-dimethyloct-6-enoate (PubChem CID 163009702) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl (2R)-2,7-dimethyloct-6-enoate.

Molecular Properties

Compound Namemethyl (2R)-2,7-dimethyloct-6-enoate
PubChem CID163009702
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl (2R)-2,7-dimethyloct-6-enoate
SMILESCOC(=O)[C@H](C)CCCC=C(C)C
InChIInChI=1S/C11H20O2/c1-9(2)7-5-6-8-10(3)11(12)13-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyPCSUEYYJYRJKHF-SNVBAGLBSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2,7-dimethyloct-6-enoate?
The IUPAC name of methyl (2R)-2,7-dimethyloct-6-enoate (CID 163009702) is methyl (2R)-2,7-dimethyloct-6-enoate.
What is the SMILES notation for methyl (2R)-2,7-dimethyloct-6-enoate?
The canonical SMILES for methyl (2R)-2,7-dimethyloct-6-enoate is COC(=O)[C@H](C)CCCC=C(C)C.
What is the InChIKey of methyl (2R)-2,7-dimethyloct-6-enoate?
The InChIKey is PCSUEYYJYRJKHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)7-5-6-8-10(3)11(12)13-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2,7-dimethyloct-6-enoate?
methyl (2R)-2,7-dimethyloct-6-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2,7-dimethyloct-6-enoate is sourced from PubChem (CID 163009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).