3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid

C14H16O3 — CID 141464813

IUPAC3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
SMILESC=C(C)CCc1cc(C=CC(=O)O)ccc1O
InChIInChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h4-5,7-9,15H,1,3,6H2,2H3,(H,16,17)
InChIKeyLEHDCBRWVYKMDO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.00
Rot. Bonds5

About 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid

3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid (PubChem CID 141464813) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
PubChem CID141464813
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid
SMILESC=C(C)CCc1cc(C=CC(=O)O)ccc1O
InChIInChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h4-5,7-9,15H,1,3,6H2,2H3,(H,16,17)
InChIKeyLEHDCBRWVYKMDO-UHFFFAOYSA-N
XLogP3.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
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-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
2-(3-methylbut-3-enyl)benzene-1,4-diol
CID 23318481
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-[4-methyl-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 134628484
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
1-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]-3-(2,3,6-trihydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 175453520

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid (CID 141464813) is 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid is C=C(C)CCc1cc(C=CC(=O)O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid?
The InChIKey is LEHDCBRWVYKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h4-5,7-9,15H,1,3,6H2,2H3,(H,16,17).
What are the key properties of 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid?
3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid has a molecular weight of 232.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(3-methylbut-3-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 141464813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).