(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid

C51H97NO5 — CID 175932047

IUPAC(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid
SMILESCCCCCC/C(CCCC)=C(\CCCCCCCCCCCN(CCCO)CCCCCCCCCCC/C(C(=O)O)=C(/CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C51H97NO5/c1-5-9-13-29-38-46(36-11-7-3)48(50(54)55)40-31-25-21-17-15-19-23-27-33-42-52(44-35-45-53)43-34-28-24-20-16-18-22-26-32-41-49(51(56)57)47(37-12-8-4)39-30-14-10-6-2/h53H,5-45H2,1-4H3,(H,54,55)(H,56,57)/b48-46+,49-47+
InChIKeyUQBCEYREYCXREV-ROHDNENLSA-N
MW804.34 g/mol
LogP15.56
Rot. Bonds45

About (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid

(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid (PubChem CID 175932047) has the molecular formula C51H97NO5 and a molecular weight of 804.34 g/mol. Its IUPAC name is (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid.

Molecular Properties

Compound Name(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid
PubChem CID175932047
Molecular FormulaC51H97NO5
Molecular Weight804.34 g/mol
Exact Mass803.74
IUPAC Name(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid
SMILESCCCCCC/C(CCCC)=C(\CCCCCCCCCCCN(CCCO)CCCCCCCCCCC/C(C(=O)O)=C(/CCCC)CCCCCC)C(=O)O
InChIInChI=1S/C51H97NO5/c1-5-9-13-29-38-46(36-11-7-3)48(50(54)55)40-31-25-21-17-15-19-23-27-33-42-52(44-35-45-53)43-34-28-24-20-16-18-22-26-32-41-49(51(56)57)47(37-12-8-4)39-30-14-10-6-2/h53H,5-45H2,1-4H3,(H,54,55)(H,56,57)/b48-46+,49-47+
InChIKeyUQBCEYREYCXREV-ROHDNENLSA-N
XLogP15.56
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.34
LogP ≤ 515.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
3-(2-aminoethyl)-2-hexyloct-2-enoic acid
CID 154478016
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
3-[decyl(propyl)amino]propan-1-ol
CID 13122229

Frequently Asked Questions

What is the IUPAC name of (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid?
The IUPAC name of (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid (CID 175932047) is (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid.
What is the SMILES notation for (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid?
The canonical SMILES for (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid is CCCCCC/C(CCCC)=C(\CCCCCCCCCCCN(CCCO)CCCCCCCCCCC/C(C(=O)O)=C(/CCCC)CCCCCC)C(=O)O.
What is the InChIKey of (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid?
The InChIKey is UQBCEYREYCXREV-ROHDNENLSA-N. The full InChI is InChI=1S/C51H97NO5/c1-5-9-13-29-38-46(36-11-7-3)48(50(54)55)40-31-25-21-17-15-19-23-27-33-42-52(44-35-45-53)43-34-28-24-20-16-18-22-26-32-41-49(51(56)57)47(37-12-8-4)39-30-14-10-6-2/h53H,5-45H2,1-4H3,(H,54,55)(H,56,57)/b48-46+,49-47+.
What are the key properties of (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid?
(2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid has a molecular weight of 804.34 g/mol, XLogP of 15.56, 45 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-13-[[(E)-13-butyl-12-carboxynonadec-12-enyl]-(3-hydroxypropyl)amino]-2-undecan-5-ylidenetridecanoic acid is sourced from PubChem (CID 175932047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).