3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid

C15H18O3 — CID 77011485

IUPAC3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H18O3/c1-11(2)8-9-18-14-6-4-12(3)10-13(14)5-7-15(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyLDDCXEMRGQUEBJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.44
Rot. Bonds5

About 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid

3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 77011485) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID77011485
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCOc1ccc(C)cc1C=CC(=O)O
InChIInChI=1S/C15H18O3/c1-11(2)8-9-18-14-6-4-12(3)10-13(14)5-7-15(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)
InChIKeyLDDCXEMRGQUEBJ-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[2-(3-methoxy-3-oxopropoxy)-5-methylphenyl]prop-2-enoic acid
CID 76996296
(E)-3-(5-methyl-2-pent-3-ynoxyphenyl)prop-2-enoic acid
CID 104808445
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 77011372
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
3-[2-(1-ethoxy-1-oxopropan-2-yl)oxy-5-methylphenyl]prop-2-enoic acid
CID 77011358

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid (CID 77011485) is 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid is CC(C)=CCOc1ccc(C)cc1C=CC(=O)O.
What is the InChIKey of 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is LDDCXEMRGQUEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(2)8-9-18-14-6-4-12(3)10-13(14)5-7-15(16)17/h4-8,10H,9H2,1-3H3,(H,16,17).
What are the key properties of 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid?
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 246.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).