3-(4-butan-2-yloxyphenyl)but-2-enoic acid

C14H18O3 — CID 151273167

IUPAC3-(4-butan-2-yloxyphenyl)but-2-enoic acid
SMILESCCC(C)Oc1ccc(C(C)=CC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-4-11(3)17-13-7-5-12(6-8-13)10(2)9-14(15)16/h5-9,11H,4H2,1-3H3,(H,15,16)
InChIKeyNWUKCRNBZQXHGN-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.35
Rot. Bonds5

About 3-(4-butan-2-yloxyphenyl)but-2-enoic acid

3-(4-butan-2-yloxyphenyl)but-2-enoic acid (PubChem CID 151273167) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(4-butan-2-yloxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(4-butan-2-yloxyphenyl)but-2-enoic acid
PubChem CID151273167
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-(4-butan-2-yloxyphenyl)but-2-enoic acid
SMILESCCC(C)Oc1ccc(C(C)=CC(=O)O)cc1
InChIInChI=1S/C14H18O3/c1-4-11(3)17-13-7-5-12(6-8-13)10(2)9-14(15)16/h5-9,11H,4H2,1-3H3,(H,15,16)
InChIKeyNWUKCRNBZQXHGN-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.35
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

4-butan-2-yloxybenzoic acid
CID 5132695
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 70155103
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
[4-(1-carboxyprop-1-en-2-yl)phenoxy]-oxophosphanium
CID 173012170
N'-(4-butan-2-yloxybenzoyl)-4-prop-2-enoxybenzohydrazide
CID 17141451
3-(4-chlorophenyl)but-2-enoic acid
CID 54307451
(E)-3-(4-iodophenyl)but-2-enoic acid
CID 131527312
(2R)-2-[(4-butan-2-yloxybenzoyl)amino]-2-phenylacetic acid
CID 119367835
4-butan-2-yloxy-N'-(2-phenylacetyl)benzohydrazide
CID 17141392
4-[(2R)-butan-2-yl]oxy-N'-hydroxybenzenecarboximidamide
CID 156537629
4-butan-2-yloxy-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120654055

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxyphenyl)but-2-enoic acid?
The IUPAC name of 3-(4-butan-2-yloxyphenyl)but-2-enoic acid (CID 151273167) is 3-(4-butan-2-yloxyphenyl)but-2-enoic acid.
What is the SMILES notation for 3-(4-butan-2-yloxyphenyl)but-2-enoic acid?
The canonical SMILES for 3-(4-butan-2-yloxyphenyl)but-2-enoic acid is CCC(C)Oc1ccc(C(C)=CC(=O)O)cc1.
What is the InChIKey of 3-(4-butan-2-yloxyphenyl)but-2-enoic acid?
The InChIKey is NWUKCRNBZQXHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-11(3)17-13-7-5-12(6-8-13)10(2)9-14(15)16/h5-9,11H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-butan-2-yloxyphenyl)but-2-enoic acid?
3-(4-butan-2-yloxyphenyl)but-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxyphenyl)but-2-enoic acid is sourced from PubChem (CID 151273167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).