(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid

C15H20O3 — CID 94208108

IUPAC(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20O3/c1-15(2,3)9-10-18-13-6-4-5-12(11-13)7-8-14(16)17/h4-8,11H,9-10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyAUOGIGDIZPZKBZ-BQYQJAHWSA-N
MW248.32 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid

(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid (PubChem CID 94208108) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
PubChem CID94208108
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H20O3/c1-15(2,3)9-10-18-13-6-4-5-12(11-13)7-8-14(16)17/h4-8,11H,9-10H2,1-3H3,(H,16,17)/b8-7+
InChIKeyAUOGIGDIZPZKBZ-BQYQJAHWSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid (CID 94208108) is (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid is CC(C)(C)CCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid?
The InChIKey is AUOGIGDIZPZKBZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)9-10-18-13-6-4-5-12(11-13)7-8-14(16)17/h4-8,11H,9-10H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).