(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid

C15H18O4 — CID 55200916

IUPAC(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(OCC2CCCO2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H18O4/c1-11-4-6-14(12(9-11)5-7-15(16)17)19-10-13-3-2-8-18-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,16,17)/b7-5+
InChIKeyZBHFBWVFMPHCAX-FNORWQNLSA-N
MW262.31 g/mol
LogP2.65
Rot. Bonds5

About (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 55200916) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID55200916
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESCc1ccc(OCC2CCCO2)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H18O4/c1-11-4-6-14(12(9-11)5-7-15(16)17)19-10-13-3-2-8-18-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,16,17)/b7-5+
InChIKeyZBHFBWVFMPHCAX-FNORWQNLSA-N
XLogP2.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.65
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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Related Compounds

3-[4-(2-methoxyethoxy)-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 68550789
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
5-methyl-2-(oxolan-2-ylmethoxy)benzenesulfinic acid
CID 165449244
(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
CID 82929173
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
(1R)-1-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 78947367
potassium trifluoro-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676205
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 55200916) is (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid is Cc1ccc(OCC2CCCO2)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZBHFBWVFMPHCAX-FNORWQNLSA-N. The full InChI is InChI=1S/C15H18O4/c1-11-4-6-14(12(9-11)5-7-15(16)17)19-10-13-3-2-8-18-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 55200916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).