1,4-diaminobutyl (Z)-octadec-9-enoate

C22H44N2O2 — CID 87883857

IUPAC1,4-diaminobutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(N)CCCN
InChIInChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)26-21(24)18-17-20-23/h9-10,21H,2-8,11-20,23-24H2,1H3/b10-9-
InChIKeyUOZSCNOEPFYWFD-KTKRTIGZSA-N
MW368.61 g/mol
LogP5.59
Rot. Bonds19

About 1,4-diaminobutyl (Z)-octadec-9-enoate

1,4-diaminobutyl (Z)-octadec-9-enoate (PubChem CID 87883857) has the molecular formula C22H44N2O2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1,4-diaminobutyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,4-diaminobutyl (Z)-octadec-9-enoate
PubChem CID87883857
Molecular FormulaC22H44N2O2
Molecular Weight368.61 g/mol
Exact Mass368.34
IUPAC Name1,4-diaminobutyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(N)CCCN
InChIInChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)26-21(24)18-17-20-23/h9-10,21H,2-8,11-20,23-24H2,1H3/b10-9-
InChIKeyUOZSCNOEPFYWFD-KTKRTIGZSA-N
XLogP5.59
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
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'}

Analyze 1,4-diaminobutyl (Z)-octadec-9-enoate 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

1-aminobutyl octadec-9-enoate
CID 3018184
1,3-diaminopropyl icosanoate
CID 87547783
bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
bis(1,5-diaminopentyl) octanedioate
CID 174941470
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
diethyl 2,3-di(octadec-9-enoyloxy)butanedioate
CID 123527003
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
[(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate
CID 170129115

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminobutyl (Z)-octadec-9-enoate?
The IUPAC name of 1,4-diaminobutyl (Z)-octadec-9-enoate (CID 87883857) is 1,4-diaminobutyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,4-diaminobutyl (Z)-octadec-9-enoate?
The canonical SMILES for 1,4-diaminobutyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(N)CCCN.
What is the InChIKey of 1,4-diaminobutyl (Z)-octadec-9-enoate?
The InChIKey is UOZSCNOEPFYWFD-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)26-21(24)18-17-20-23/h9-10,21H,2-8,11-20,23-24H2,1H3/b10-9-.
What are the key properties of 1,4-diaminobutyl (Z)-octadec-9-enoate?
1,4-diaminobutyl (Z)-octadec-9-enoate has a molecular weight of 368.61 g/mol, XLogP of 5.59, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminobutyl (Z)-octadec-9-enoate is sourced from PubChem (CID 87883857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).