3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid

C14H18O4 — CID 79726677

IUPAC3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
SMILESCCCOc1cc(C=C(C)C(=O)O)ccc1OC
InChIInChI=1S/C14H18O4/c1-4-7-18-13-9-11(5-6-12(13)17-3)8-10(2)14(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)
InChIKeyZQSPUSYBMSKMCO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.97
Rot. Bonds6

About 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid

3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 79726677) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
PubChem CID79726677
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
SMILESCCCOc1cc(C=C(C)C(=O)O)ccc1OC
InChIInChI=1S/C14H18O4/c1-4-7-18-13-9-11(5-6-12(13)17-3)8-10(2)14(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,15,16)
InChIKeyZQSPUSYBMSKMCO-UHFFFAOYSA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335246
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
(Z)-2-(4-hydroxyphenyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 83953947
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
2-[(4-methoxy-3-propoxyphenyl)methylidene]butan-1-ol
CID 79334289
2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
CID 79335181

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid (CID 79726677) is 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid is CCCOc1cc(C=C(C)C(=O)O)ccc1OC.
What is the InChIKey of 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is ZQSPUSYBMSKMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-7-18-13-9-11(5-6-12(13)17-3)8-10(2)14(15)16/h5-6,8-9H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid?
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 79726677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).