2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine

C20H39N3O — CID 59516358

IUPAC2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCON/C(N)=N/C
InChIInChI=1S/C20H39N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23-20(21)22-2/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H3,21,22,23)/b8-7-,11-10-
InChIKeyCERMGKFSDKSWOP-NQLNTKRDSA-N
MW337.55 g/mol
LogP5.27
Rot. Bonds16

About 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine

2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine (PubChem CID 59516358) has the molecular formula C20H39N3O and a molecular weight of 337.55 g/mol. Its IUPAC name is 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine
PubChem CID59516358
Molecular FormulaC20H39N3O
Molecular Weight337.55 g/mol
Exact Mass337.31
IUPAC Name2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCON/C(N)=N/C
InChIInChI=1S/C20H39N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23-20(21)22-2/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H3,21,22,23)/b8-7-,11-10-
InChIKeyCERMGKFSDKSWOP-NQLNTKRDSA-N
XLogP5.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-hydroperoxyoctadeca-6,9-diene
CID 54146645
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
decyl octadeca-9,12-dienyl carbonate
CID 54461571
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine?
The IUPAC name of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine (CID 59516358) is 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine.
What is the SMILES notation for 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine?
The canonical SMILES for 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine is CCCCC/C=C\C/C=C\CCCCCCCCON/C(N)=N/C.
What is the InChIKey of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine?
The InChIKey is CERMGKFSDKSWOP-NQLNTKRDSA-N. The full InChI is InChI=1S/C20H39N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-23-20(21)22-2/h7-8,10-11H,3-6,9,12-19H2,1-2H3,(H3,21,22,23)/b8-7-,11-10-.
What are the key properties of 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine?
2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine has a molecular weight of 337.55 g/mol, XLogP of 5.27, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(9Z,12Z)-octadeca-9,12-dienoxy]guanidine is sourced from PubChem (CID 59516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).