3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid

C14H18O3 — CID 54974638

IUPAC3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
SMILESCC(C)COCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H18O3/c1-11(2)9-17-10-13-5-3-4-12(8-13)6-7-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)
InChIKeyJLFXEVNNCVKVIW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.96
Rot. Bonds6

About 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid

3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 54974638) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
PubChem CID54974638
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
SMILESCC(C)COCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H18O3/c1-11(2)9-17-10-13-5-3-4-12(8-13)6-7-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)
InChIKeyJLFXEVNNCVKVIW-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.96
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-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
(E)-3-[3-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-enoic acid
CID 82958307
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
(E)-3-[3-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82787822
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
3-[4-[(3-chlorophenyl)methoxymethyl]phenyl]prop-2-enoic acid
CID 77056894
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid (CID 54974638) is 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid is CC(C)COCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is JLFXEVNNCVKVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(2)9-17-10-13-5-3-4-12(8-13)6-7-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).