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

C20H29NO3 — CID 39102843

IUPAC(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCN(CCCCCC)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C20H29NO3/c1-3-5-6-7-14-21(13-4-2)15-16-24-19-10-8-9-18(17-19)11-12-20(22)23/h4,8-12,17H,2-3,5-7,13-16H2,1H3,(H,22,23)/b12-11+
InChIKeyIDDHDNYWRRUJOJ-VAWYXSNFSA-N
MW331.46 g/mol
LogP4.23
Rot. Bonds13

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

(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 39102843) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID39102843
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESC=CCN(CCCCCC)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C20H29NO3/c1-3-5-6-7-14-21(13-4-2)15-16-24-19-10-8-9-18(17-19)11-12-20(22)23/h4,8-12,17H,2-3,5-7,13-16H2,1H3,(H,22,23)/b12-11+
InChIKeyIDDHDNYWRRUJOJ-VAWYXSNFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 39102843) is (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid is C=CCN(CCCCCC)CCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is IDDHDNYWRRUJOJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-5-6-7-14-21(13-4-2)15-16-24-19-10-8-9-18(17-19)11-12-20(22)23/h4,8-12,17H,2-3,5-7,13-16H2,1H3,(H,22,23)/b12-11+.
What are the key properties of (E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[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-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 39102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).