3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid

C15H18O4 — CID 76999106

IUPAC3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OC1CCOC1
InChIInChI=1S/C15H18O4/c1-10-7-12(3-4-14(16)17)8-11(2)15(10)19-13-5-6-18-9-13/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,16,17)
InChIKeyYVUGWBDFOAVINK-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.57
Rot. Bonds4

About 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid

3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid (PubChem CID 76999106) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
PubChem CID76999106
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)cc(C)c1OC1CCOC1
InChIInChI=1S/C15H18O4/c1-10-7-12(3-4-14(16)17)8-11(2)15(10)19-13-5-6-18-9-13/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,16,17)
InChIKeyYVUGWBDFOAVINK-UHFFFAOYSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

3-[3,5-dimethyl-4-(3-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77023071
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
CID 77013702
3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
CID 63937445
(E)-3-[4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135192
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
CID 107739222
3-[4-(2-cyclopropylethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 77073912
3-methyl-2-(oxolan-3-yloxy)benzoic acid
CID 112689928
(E)-3-[3-methyl-4-[methyl(oxolan-3-yl)amino]phenyl]prop-2-enoic acid
CID 82742260
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135194
3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 76998768

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid (CID 76999106) is 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)cc(C)c1OC1CCOC1.
What is the InChIKey of 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid?
The InChIKey is YVUGWBDFOAVINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10-7-12(3-4-14(16)17)8-11(2)15(10)19-13-5-6-18-9-13/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid?
3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(oxolan-3-yloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).