2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid

C21H41NO4 — CID 129115111

IUPAC2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(O)NCC(=O)O
InChIInChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,26)22-19-20(23)24/h9-10,22,25-26H,2-8,11-19H2,1H3,(H,23,24)/b10-9-
InChIKeyADWOSOHUNOLQAG-KTKRTIGZSA-N
MW371.56 g/mol
LogP4.73
Rot. Bonds19

About 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid

2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid (PubChem CID 129115111) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
PubChem CID129115111
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)(O)NCC(=O)O
InChIInChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,26)22-19-20(23)24/h9-10,22,25-26H,2-8,11-19H2,1H3,(H,23,24)/b10-9-
InChIKeyADWOSOHUNOLQAG-KTKRTIGZSA-N
XLogP4.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dihydroxyoctadecylamino)acetic acid;2-(trimethylazaniumyl)acetate
CID 129115106
carbonic acid;(Z)-octadec-9-ene
CID 87599003
acetic acid;(E)-tetradec-7-ene
CID 174697247
calcium;hexadec-9-enoic acid;hydride
CID 173150925
calcium;octadec-9-enoic acid;oxygen(2-)
CID 160947643
calcium;(Z)-hexadec-9-enoic acid;hydride
CID 174048732
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
nonadec-4-enoic acid
CID 56637756
docos-13-enoic acid
CID 173024393

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid (CID 129115111) is 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCCC(O)(O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid?
The InChIKey is ADWOSOHUNOLQAG-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,26)22-19-20(23)24/h9-10,22,25-26H,2-8,11-19H2,1H3,(H,23,24)/b10-9-.
What are the key properties of 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid?
2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid has a molecular weight of 371.56 g/mol, XLogP of 4.73, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid is sourced from PubChem (CID 129115111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).