methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate

C8H12O3 — CID 130131172

IUPACmethyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)C1CC1
InChIInChI=1S/C8H12O3/c1-5(8(10)11-2)7(9)6-3-4-6/h6-7,9H,1,3-4H2,2H3
InChIKeyUPVSHMSJDNAOKL-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.49
Rot. Bonds3

About methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate

methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate (PubChem CID 130131172) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate
PubChem CID130131172
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)C1CC1
InChIInChI=1S/C8H12O3/c1-5(8(10)11-2)7(9)6-3-4-6/h6-7,9H,1,3-4H2,2H3
InChIKeyUPVSHMSJDNAOKL-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[cyclopropyl(hydroxy)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate (CID 130131172) is methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate is C=C(C(=O)OC)C(O)C1CC1.
What is the InChIKey of methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate?
The InChIKey is UPVSHMSJDNAOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(8(10)11-2)7(9)6-3-4-6/h6-7,9H,1,3-4H2,2H3.
What are the key properties of methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate?
methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate has a molecular weight of 156.18 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropyl(hydroxy)methyl]prop-2-enoate is sourced from PubChem (CID 130131172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).