(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid

C14H14O3 — CID 58121338

IUPAC(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
SMILESCC#CCOc1cc(/C=C/C(=O)O)ccc1C
InChIInChI=1S/C14H14O3/c1-3-4-9-17-13-10-12(6-5-11(13)2)7-8-14(15)16/h5-8,10H,9H2,1-2H3,(H,15,16)/b8-7+
InChIKeyCYMWTUYGZXCCAS-BQYQJAHWSA-N
MW230.26 g/mol
LogP2.49
Rot. Bonds4

About (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid

(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid (PubChem CID 58121338) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
PubChem CID58121338
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
SMILESCC#CCOc1cc(/C=C/C(=O)O)ccc1C
InChIInChI=1S/C14H14O3/c1-3-4-9-17-13-10-12(6-5-11(13)2)7-8-14(15)16/h5-8,10H,9H2,1-2H3,(H,15,16)/b8-7+
InChIKeyCYMWTUYGZXCCAS-BQYQJAHWSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
(E)-3-[3-(2-chlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407683
3-(6-but-2-ynoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 76939182
3-[3-[(5-chloro-2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 77077082
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid (CID 58121338) is (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid is CC#CCOc1cc(/C=C/C(=O)O)ccc1C.
What is the InChIKey of (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid?
The InChIKey is CYMWTUYGZXCCAS-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14O3/c1-3-4-9-17-13-10-12(6-5-11(13)2)7-8-14(15)16/h5-8,10H,9H2,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid?
(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 58121338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).