3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid

C15H18O4 — CID 173076360

IUPAC3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid
SMILESCc1ccc([C@@H](C)OCC2CO2)c(C=CC(=O)O)c1
InChIInChI=1S/C15H18O4/c1-10-3-5-14(11(2)18-8-13-9-19-13)12(7-10)4-6-15(16)17/h3-7,11,13H,8-9H2,1-2H3,(H,16,17)/t11-,13?/m1/s1
InChIKeyHAHINNITEKORHQ-JTDNENJMSA-N
MW262.31 g/mol
LogP2.57
Rot. Bonds6

About 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid

3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid (PubChem CID 173076360) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid
PubChem CID173076360
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid
SMILESCc1ccc([C@@H](C)OCC2CO2)c(C=CC(=O)O)c1
InChIInChI=1S/C15H18O4/c1-10-3-5-14(11(2)18-8-13-9-19-13)12(7-10)4-6-15(16)17/h3-7,11,13H,8-9H2,1-2H3,(H,16,17)/t11-,13?/m1/s1
InChIKeyHAHINNITEKORHQ-JTDNENJMSA-N
XLogP2.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid (CID 173076360) is 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid is Cc1ccc([C@@H](C)OCC2CO2)c(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is HAHINNITEKORHQ-JTDNENJMSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-3-5-14(11(2)18-8-13-9-19-13)12(7-10)4-6-15(16)17/h3-7,11,13H,8-9H2,1-2H3,(H,16,17)/t11-,13?/m1/s1.
What are the key properties of 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid?
3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173076360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).