1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid

C24H44N2O2 — CID 54475750

IUPAC1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCCC(N)(N)C1(C(=O)O)CC1C
InChIInChI=1S/C24H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25,26)23(22(27)28)20-21(23)2/h7-8,10-11,21H,3-6,9,12-20,25-26H2,1-2H3,(H,27,28)
InChIKeyXLLOCMMQVMHICP-UHFFFAOYSA-N
MW392.63 g/mol
LogP5.91
Rot. Bonds17

About 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid

1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 54475750) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID54475750
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCCCCCC=CCC=CCCCCCCCCC(N)(N)C1(C(=O)O)CC1C
InChIInChI=1S/C24H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25,26)23(22(27)28)20-21(23)2/h7-8,10-11,21H,3-6,9,12-20,25-26H2,1-2H3,(H,27,28)
InChIKeyXLLOCMMQVMHICP-UHFFFAOYSA-N
XLogP5.91
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid 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

(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
CID 87390525
icosa-5,8,11,14-tetraenoic acid;piperazine
CID 173189354
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(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
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
(8E,11E)-octadeca-8,11-dienoic acid
CID 5312487
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid (CID 54475750) is 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid is CCCCCC=CCC=CCCCCCCCCC(N)(N)C1(C(=O)O)CC1C.
What is the InChIKey of 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is XLLOCMMQVMHICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25,26)23(22(27)28)20-21(23)2/h7-8,10-11,21H,3-6,9,12-20,25-26H2,1-2H3,(H,27,28).
What are the key properties of 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid?
1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 392.63 g/mol, XLogP of 5.91, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diaminononadeca-10,13-dienyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54475750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).