Methyl trans-2-methyl-2-pentenoate

C7H12O2 — CID 5323653

IUPACmethyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)/C(=O)OC
InChIInChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h5H,4H2,1-3H3/b6-5+
InChIKeySRORRGMOEUTSDV-AATRIKPKSA-N
MW128.17 g/mol
LogP1.70
Rot. Bonds3

About Methyl trans-2-methyl-2-pentenoate

Methyl trans-2-methyl-2-pentenoate (PubChem CID 5323653) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is methyl (E)-2-methylpent-2-enoate.

Molecular Properties

Compound NameMethyl trans-2-methyl-2-pentenoate
PubChem CID5323653
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namemethyl (E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)/C(=O)OC
InChIInChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h5H,4H2,1-3H3/b6-5+
InChIKeySRORRGMOEUTSDV-AATRIKPKSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity125

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.70
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 trans-2-methyl-2-pentenoate?
The IUPAC name of Methyl trans-2-methyl-2-pentenoate (CID 5323653) is methyl (E)-2-methylpent-2-enoate.
What is the SMILES notation for Methyl trans-2-methyl-2-pentenoate?
The canonical SMILES for Methyl trans-2-methyl-2-pentenoate is CC/C=C(\C)/C(=O)OC.
What is the InChIKey of Methyl trans-2-methyl-2-pentenoate?
The InChIKey is SRORRGMOEUTSDV-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h5H,4H2,1-3H3/b6-5+.
What are the key properties of Methyl trans-2-methyl-2-pentenoate?
Methyl trans-2-methyl-2-pentenoate has a molecular weight of 128.17 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl trans-2-methyl-2-pentenoate is sourced from PubChem (CID 5323653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).