(E)-2-methylpent-2-enoate

C6H9O2- — CID 7006461

IUPAC(E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+
InChIKeyJJYWRQLLQAKNAD-SNAWJCMRSA-M
MW113.14 g/mol
LogP0.09
Rot. Bonds2

About (E)-2-methylpent-2-enoate

(E)-2-methylpent-2-enoate (PubChem CID 7006461) has the molecular formula C6H9O2- and a molecular weight of 113.14 g/mol. Its IUPAC name is (E)-2-methylpent-2-enoate.

Molecular Properties

Compound Name(E)-2-methylpent-2-enoate
PubChem CID7006461
Molecular FormulaC6H9O2-
Molecular Weight113.14 g/mol
Exact Mass113.06
IUPAC Name(E)-2-methylpent-2-enoate
SMILESCC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+
InChIKeyJJYWRQLLQAKNAD-SNAWJCMRSA-M
XLogP0.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.09
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 (E)-2-methylpent-2-enoate?
The IUPAC name of (E)-2-methylpent-2-enoate (CID 7006461) is (E)-2-methylpent-2-enoate.
What is the SMILES notation for (E)-2-methylpent-2-enoate?
The canonical SMILES for (E)-2-methylpent-2-enoate is CC/C=C(\C)C(=O)[O-].
What is the InChIKey of (E)-2-methylpent-2-enoate?
The InChIKey is JJYWRQLLQAKNAD-SNAWJCMRSA-M. The full InChI is InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/b5-4+.
What are the key properties of (E)-2-methylpent-2-enoate?
(E)-2-methylpent-2-enoate has a molecular weight of 113.14 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylpent-2-enoate is sourced from PubChem (CID 7006461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).