methyl 2-methylhex-2-enoate

C8H14O2 — CID 544381

IUPACmethyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-6-7(2)8(9)10-3/h6H,4-5H2,1-3H3
InChIKeyPSOAOBLLWDXJGD-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds3

About methyl 2-methylhex-2-enoate

methyl 2-methylhex-2-enoate (PubChem CID 544381) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl 2-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 2-methylhex-2-enoate
PubChem CID544381
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-6-7(2)8(9)10-3/h6H,4-5H2,1-3H3
InChIKeyPSOAOBLLWDXJGD-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylhex-2-enoate?
The IUPAC name of methyl 2-methylhex-2-enoate (CID 544381) is methyl 2-methylhex-2-enoate.
What is the SMILES notation for methyl 2-methylhex-2-enoate?
The canonical SMILES for methyl 2-methylhex-2-enoate is CCCC=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methylhex-2-enoate?
The InChIKey is PSOAOBLLWDXJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6-7(2)8(9)10-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2-methylhex-2-enoate?
methyl 2-methylhex-2-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylhex-2-enoate is sourced from PubChem (CID 544381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).