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

C14H16O3 — CID 55201300

IUPAC(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1ccc(C)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16O3/c1-10(2)9-17-13-6-4-11(3)8-12(13)5-7-14(15)16/h4-8H,1,9H2,2-3H3,(H,15,16)/b7-5+
InChIKeyKXCLQUUXTXWXIN-FNORWQNLSA-N
MW232.28 g/mol
LogP3.05
Rot. Bonds5

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

(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (PubChem CID 55201300) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
PubChem CID55201300
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1ccc(C)cc1/C=C/C(=O)O
InChIInChI=1S/C14H16O3/c1-10(2)9-17-13-6-4-11(3)8-12(13)5-7-14(15)16/h4-8H,1,9H2,2-3H3,(H,15,16)/b7-5+
InChIKeyKXCLQUUXTXWXIN-FNORWQNLSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.05
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

3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
3-(5-methyl-2-propoxyphenyl)prop-2-enoic acid
CID 77011388
3-[5-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 77011373
(E)-3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-enoic acid
CID 55201299
3-[5-methyl-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 77011372
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-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
(E)-3-[5-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616511
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
3-[2-[(5-bromothiophen-2-yl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011370

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid (CID 55201300) is (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is C=C(C)COc1ccc(C)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
The InChIKey is KXCLQUUXTXWXIN-FNORWQNLSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(2)9-17-13-6-4-11(3)8-12(13)5-7-14(15)16/h4-8H,1,9H2,2-3H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 55201300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).