potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate

C22H30KNO5 — CID 23680471

IUPACpotassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCC(=O)Nc1ccc(/C=C(/C(=O)[O-])C(=O)O)cc1.[K+]
InChIInChI=1S/C22H31NO5.K/c1-2-3-4-5-6-7-8-9-10-11-20(24)23-18-14-12-17(13-15-18)16-19(21(25)26)22(27)28;/h12-16H,2-11H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+1/p-1
InChIKeySLAPWVJQKWYPHX-UHFFFAOYSA-M
MW427.58 g/mol
LogP0.77
Rot. Bonds14

About potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate

potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate (PubChem CID 23680471) has the molecular formula C22H30KNO5 and a molecular weight of 427.58 g/mol. Its IUPAC name is potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namepotassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate
PubChem CID23680471
Molecular FormulaC22H30KNO5
Molecular Weight427.58 g/mol
Exact Mass427.18
IUPAC Namepotassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCC(=O)Nc1ccc(/C=C(/C(=O)[O-])C(=O)O)cc1.[K+]
InChIInChI=1S/C22H31NO5.K/c1-2-3-4-5-6-7-8-9-10-11-20(24)23-18-14-12-17(13-15-18)16-19(21(25)26)22(27)28;/h12-16H,2-11H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+1/p-1
InChIKeySLAPWVJQKWYPHX-UHFFFAOYSA-M
XLogP0.77
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-[(E)-2-phenylethenyl]phenyl]dodecanamide
CID 127035783
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-(4-ethenylphenyl)hexanamide
CID 132540479
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-(4-tert-butylphenyl)dodecanamide
CID 118504435

Frequently Asked Questions

What is the IUPAC name of potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate?
The IUPAC name of potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate (CID 23680471) is potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate?
The canonical SMILES for potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate is CCCCCCCCCCCC(=O)Nc1ccc(/C=C(/C(=O)[O-])C(=O)O)cc1.[K+].
What is the InChIKey of potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate?
The InChIKey is SLAPWVJQKWYPHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31NO5.K/c1-2-3-4-5-6-7-8-9-10-11-20(24)23-18-14-12-17(13-15-18)16-19(21(25)26)22(27)28;/h12-16H,2-11H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+1/p-1.
What are the key properties of potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate?
potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate has a molecular weight of 427.58 g/mol, XLogP of 0.77, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z)-2-carboxy-3-[4-(dodecanoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 23680471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).