2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate

C22H45NO3 — CID 170842960

IUPAC2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate
SMILESCC(C)CCCCCCC/C=C\CCCCCCCCNCC(=O)O.O
InChIInChI=1S/C22H43NO2.H2O/c1-21(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23-20-22(24)25;/h3-4,21,23H,5-20H2,1-2H3,(H,24,25);1H2/b4-3-;
InChIKeyKBOQARVVFVQLBV-LNKPDPKZSA-N
MW371.61 g/mol
LogP5.51
Rot. Bonds19

About 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate

2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate (PubChem CID 170842960) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate.

Molecular Properties

Compound Name2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate
PubChem CID170842960
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate
SMILESCC(C)CCCCCCC/C=C\CCCCCCCCNCC(=O)O.O
InChIInChI=1S/C22H43NO2.H2O/c1-21(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23-20-22(24)25;/h3-4,21,23H,5-20H2,1-2H3,(H,24,25);1H2/b4-3-;
InChIKeyKBOQARVVFVQLBV-LNKPDPKZSA-N
XLogP5.51
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid
CID 135241938
(Z)-16-methylheptadec-8-enoic acid
CID 10731639
24-methylpentacos-9-enoic acid
CID 57190789
17-methyloctadeca-5,9-dienoic acid
CID 75955144
3-(12-methyltridecylamino)propanoic acid
CID 168911693
7-methyl-N-(7-methyloctyl)octan-1-amine;7-methyloctanoic acid
CID 172838661
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618
(Z)-13,17,21,25-tetramethylhexacos-5-enoic acid
CID 52929822
2-(octadeca-9,12-dienylamino)acetic acid
CID 54420712
N,5-dimethylhexan-1-amine;18-oxooctadecanoic acid
CID 177324861
(5Z,8Z)-14-methylpentadeca-5,8-dienoic acid
CID 168749471
(E)-2,15-dimethylhexadec-8-ene
CID 176630932

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate?
The IUPAC name of 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate (CID 170842960) is 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate.
What is the SMILES notation for 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate?
The canonical SMILES for 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate is CC(C)CCCCCCC/C=C\CCCCCCCCNCC(=O)O.O.
What is the InChIKey of 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate?
The InChIKey is KBOQARVVFVQLBV-LNKPDPKZSA-N. The full InChI is InChI=1S/C22H43NO2.H2O/c1-21(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23-20-22(24)25;/h3-4,21,23H,5-20H2,1-2H3,(H,24,25);1H2/b4-3-;.
What are the key properties of 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate?
2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate has a molecular weight of 371.61 g/mol, XLogP of 5.51, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-18-methylnonadec-9-enyl]amino]acetic acid;hydrate is sourced from PubChem (CID 170842960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).