methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate

C8H12O2 — CID 171541170

IUPACmethyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)CC1
InChIInChI=1S/C8H12O2/c1-8(5-6-8)4-3-7(9)10-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyAUVPAGZKSOULNE-ONEGZZNKSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds2

About methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate

methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate (PubChem CID 171541170) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
PubChem CID171541170
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl (E)-3-(1-methylcyclopropyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(C)CC1
InChIInChI=1S/C8H12O2/c1-8(5-6-8)4-3-7(9)10-2/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyAUVPAGZKSOULNE-ONEGZZNKSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
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 (E)-3-(1-methylcyclopropyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate (CID 171541170) is methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate is COC(=O)/C=C/C1(C)CC1.
What is the InChIKey of methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate?
The InChIKey is AUVPAGZKSOULNE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(5-6-8)4-3-7(9)10-2/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate?
methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate has a molecular weight of 140.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-methylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 171541170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).