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

C17H24O4 — CID 77065375

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

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

3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 77065375) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
PubChem CID77065375
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(COCCCC(C)C)c1
InChIInChI=1S/C17H24O4/c1-13(2)5-4-10-21-12-15-11-16(20-3)8-6-14(15)7-9-17(18)19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,18,19)
InChIKeyHUAKLPJXDJIAPO-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-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
3-[2-methoxy-5-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid
CID 76908889
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455
(E)-3-[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106454077
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
CID 70253109
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid (CID 77065375) is 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(COCCCC(C)C)c1.
What is the InChIKey of 3-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is HUAKLPJXDJIAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-13(2)5-4-10-21-12-15-11-16(20-3)8-6-14(15)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-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-2-(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-[4-methoxy-2-(4-methylpentoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).