3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid

C16H19NO3 — CID 77063028

IUPAC3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C#N)CCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H19NO3/c1-16(2,12-17)10-5-11-20-14-7-4-3-6-13(14)8-9-15(18)19/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,19)
InChIKeyQBMMNLYSAPHXTD-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.49
Rot. Bonds7

About 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid

3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid (PubChem CID 77063028) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
PubChem CID77063028
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
SMILESCC(C)(C#N)CCCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C16H19NO3/c1-16(2,12-17)10-5-11-20-14-7-4-3-6-13(14)8-9-15(18)19/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,19)
InChIKeyQBMMNLYSAPHXTD-UHFFFAOYSA-N
XLogP3.49
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.49
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-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 115957095
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid (CID 77063028) is 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid is CC(C)(C#N)CCCOc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
The InChIKey is QBMMNLYSAPHXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,12-17)10-5-11-20-14-7-4-3-6-13(14)8-9-15(18)19/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid?
3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77063028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).