(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid

C14H16O4 — CID 138464982

IUPAC(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC1CCC1
InChIInChI=1S/C14H16O4/c1-17-13-9-10(6-8-14(15)16)5-7-12(13)18-11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)/b8-6+
InChIKeyMCIHRDJRRUPMOY-SOFGYWHQSA-N
MW248.28 g/mol
LogP2.72
Rot. Bonds5

About (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid

(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid (PubChem CID 138464982) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
PubChem CID138464982
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OC1CCC1
InChIInChI=1S/C14H16O4/c1-17-13-9-10(6-8-14(15)16)5-7-12(13)18-11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)/b8-6+
InChIKeyMCIHRDJRRUPMOY-SOFGYWHQSA-N
XLogP2.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.72
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)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]prop-2-enoic acid
CID 95355313
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55745702
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
(E)-3-[4-[2-[cyclohexyl(methyl)amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102697

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid (CID 138464982) is (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OC1CCC1.
What is the InChIKey of (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid?
The InChIKey is MCIHRDJRRUPMOY-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-13-9-10(6-8-14(15)16)5-7-12(13)18-11-3-2-4-11/h5-9,11H,2-4H2,1H3,(H,15,16)/b8-6+.
What are the key properties of (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid?
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 138464982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).