(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid

C20H29NO3 — CID 39102730

IUPAC(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCN(CCCCCC)CCOc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C20H29NO3/c1-3-5-6-9-15-21(14-4-2)16-17-24-19-11-8-7-10-18(19)12-13-20(22)23/h4,7-8,10-13H,2-3,5-6,9,14-17H2,1H3,(H,22,23)/b13-12+
InChIKeyZKZWLZAYAOLEPU-OUKQBFOZSA-N
MW331.46 g/mol
LogP4.23
Rot. Bonds13

About (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid

(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 39102730) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID39102730
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCN(CCCCCC)CCOc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C20H29NO3/c1-3-5-6-9-15-21(14-4-2)16-17-24-19-11-8-7-10-18(19)12-13-20(22)23/h4,7-8,10-13H,2-3,5-6,9,14-17H2,1H3,(H,22,23)/b13-12+
InChIKeyZKZWLZAYAOLEPU-OUKQBFOZSA-N
XLogP4.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E)-3-[4-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102953
(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
(E)-3-[2-[2-(dipropylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 39102258
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 39102730) is (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid is C=CCN(CCCCCC)CCOc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is ZKZWLZAYAOLEPU-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-5-6-9-15-21(14-4-2)16-17-24-19-11-8-7-10-18(19)12-13-20(22)23/h4,7-8,10-13H,2-3,5-6,9,14-17H2,1H3,(H,22,23)/b13-12+.
What are the key properties of (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 39102730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).