methyl 3-methylhex-2-enoate

C8H14O2 — CID 574152

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

About methyl 3-methylhex-2-enoate

methyl 3-methylhex-2-enoate (PubChem CID 574152) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl 3-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 3-methylhex-2-enoate
PubChem CID574152
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl 3-methylhex-2-enoate
SMILESCCCC(C)=CC(=O)OC
InChIInChI=1S/C8H14O2/c1-4-5-7(2)6-8(9)10-3/h6H,4-5H2,1-3H3
InChIKeyFTNNIIIFSINEIF-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 3-methylhex-2-enoate?
The IUPAC name of methyl 3-methylhex-2-enoate (CID 574152) is methyl 3-methylhex-2-enoate.
What is the SMILES notation for methyl 3-methylhex-2-enoate?
The canonical SMILES for methyl 3-methylhex-2-enoate is CCCC(C)=CC(=O)OC.
What is the InChIKey of methyl 3-methylhex-2-enoate?
The InChIKey is FTNNIIIFSINEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-7(2)6-8(9)10-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-methylhex-2-enoate?
methyl 3-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 3-methylhex-2-enoate is sourced from PubChem (CID 574152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).