methyl (E,2R)-2-ethyl-4-methylhept-3-enoate

C11H20O2 — CID 6450213

IUPACmethyl (E,2R)-2-ethyl-4-methylhept-3-enoate
SMILESCCC/C(C)=C/[C@@H](CC)C(=O)OC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)8-10(6-2)11(12)13-4/h8,10H,5-7H2,1-4H3/b9-8+/t10-/m1/s1
InChIKeyPRLUVOLIWGMYOV-AAXQSMANSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds5

About methyl (E,2R)-2-ethyl-4-methylhept-3-enoate

methyl (E,2R)-2-ethyl-4-methylhept-3-enoate (PubChem CID 6450213) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl (E,2R)-2-ethyl-4-methylhept-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-ethyl-4-methylhept-3-enoate
PubChem CID6450213
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl (E,2R)-2-ethyl-4-methylhept-3-enoate
SMILESCCC/C(C)=C/[C@@H](CC)C(=O)OC
InChIInChI=1S/C11H20O2/c1-5-7-9(3)8-10(6-2)11(12)13-4/h8,10H,5-7H2,1-4H3/b9-8+/t10-/m1/s1
InChIKeyPRLUVOLIWGMYOV-AAXQSMANSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-ethyl-4-methylhept-3-enoate?
The IUPAC name of methyl (E,2R)-2-ethyl-4-methylhept-3-enoate (CID 6450213) is methyl (E,2R)-2-ethyl-4-methylhept-3-enoate.
What is the SMILES notation for methyl (E,2R)-2-ethyl-4-methylhept-3-enoate?
The canonical SMILES for methyl (E,2R)-2-ethyl-4-methylhept-3-enoate is CCC/C(C)=C/[C@@H](CC)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-ethyl-4-methylhept-3-enoate?
The InChIKey is PRLUVOLIWGMYOV-AAXQSMANSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-9(3)8-10(6-2)11(12)13-4/h8,10H,5-7H2,1-4H3/b9-8+/t10-/m1/s1.
What are the key properties of methyl (E,2R)-2-ethyl-4-methylhept-3-enoate?
methyl (E,2R)-2-ethyl-4-methylhept-3-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 (E,2R)-2-ethyl-4-methylhept-3-enoate is sourced from PubChem (CID 6450213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).