azane;butyl (Z)-octadec-9-enoate;hydrate

C22H47NO3 — CID 175090208

IUPACazane;butyl (Z)-octadec-9-enoate;hydrate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.N.O
InChIInChI=1S/C22H42O2.H3N.H2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;;/h12-13H,3-11,14-21H2,1-2H3;1H3;1H2/b13-12-;;
InChIKeyGYNGMTQMTLYJTN-RWYDNECBSA-N
MW373.62 g/mol
LogP6.70
Rot. Bonds18

About azane;butyl (Z)-octadec-9-enoate;hydrate

azane;butyl (Z)-octadec-9-enoate;hydrate (PubChem CID 175090208) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is azane;butyl (Z)-octadec-9-enoate;hydrate.

Molecular Properties

Compound Nameazane;butyl (Z)-octadec-9-enoate;hydrate
PubChem CID175090208
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC Nameazane;butyl (Z)-octadec-9-enoate;hydrate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.N.O
InChIInChI=1S/C22H42O2.H3N.H2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;;/h12-13H,3-11,14-21H2,1-2H3;1H3;1H2/b13-12-;;
InChIKeyGYNGMTQMTLYJTN-RWYDNECBSA-N
XLogP6.70
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.62
LogP ≤ 56.70
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'}

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Related Compounds

butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
1-O-butyl 10-O-[(Z)-non-3-enyl] decanedioate
CID 91712182
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of azane;butyl (Z)-octadec-9-enoate;hydrate?
The IUPAC name of azane;butyl (Z)-octadec-9-enoate;hydrate (CID 175090208) is azane;butyl (Z)-octadec-9-enoate;hydrate.
What is the SMILES notation for azane;butyl (Z)-octadec-9-enoate;hydrate?
The canonical SMILES for azane;butyl (Z)-octadec-9-enoate;hydrate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC.N.O.
What is the InChIKey of azane;butyl (Z)-octadec-9-enoate;hydrate?
The InChIKey is GYNGMTQMTLYJTN-RWYDNECBSA-N. The full InChI is InChI=1S/C22H42O2.H3N.H2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2;;/h12-13H,3-11,14-21H2,1-2H3;1H3;1H2/b13-12-;;.
What are the key properties of azane;butyl (Z)-octadec-9-enoate;hydrate?
azane;butyl (Z)-octadec-9-enoate;hydrate has a molecular weight of 373.62 g/mol, XLogP of 6.70, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;butyl (Z)-octadec-9-enoate;hydrate is sourced from PubChem (CID 175090208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).