3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid

C17H24O4 — CID 76908889

IUPAC3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(COCCCC(C)C)cc1C=CC(=O)O
InChIInChI=1S/C17H24O4/c1-13(2)5-4-10-21-12-14-6-8-16(20-3)15(11-14)7-9-17(18)19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,18,19)
InChIKeyZDSAKBOIMABSAM-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.75
Rot. Bonds9

About 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid

3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 76908889) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
PubChem CID76908889
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(COCCCC(C)C)cc1C=CC(=O)O
InChIInChI=1S/C17H24O4/c1-13(2)5-4-10-21-12-14-6-8-16(20-3)15(11-14)7-9-17(18)19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,18,19)
InChIKeyZDSAKBOIMABSAM-UHFFFAOYSA-N
XLogP3.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 77065375
3-[2-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908406
(E)-3-[5-(1-ethoxypropan-2-yloxymethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 103489617
3-[5-[[ethyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76908220
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
N'-hydroxy-2-methoxy-5-(4-methylpentoxymethyl)benzenecarboximidamide
CID 77066162
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-[5-[[ethyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 54974781
3-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76981314
(E)-3-[2-methoxy-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375450
(E)-3-[5-fluoro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 107699412
(E)-3-[2-methoxy-5-(methylperoxymethyl)phenyl]-N,N-di(propan-2-yl)prop-2-enamide
CID 88900836

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid (CID 76908889) is 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid is COc1ccc(COCCCC(C)C)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is ZDSAKBOIMABSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(2)5-4-10-21-12-14-6-8-16(20-3)15(11-14)7-9-17(18)19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).