N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid

C30H61NO2 — CID 173099199

IUPACN,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid
SMILESCCC/C=C/C(=O)O.CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51N.C6H10O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6(7)8/h4-24H2,1-3H3;4-5H,2-3H2,1H3,(H,7,8)/b;5-4+
InChIKeyQRLYQBPXJQXFOH-RCKHEGBHSA-N
MW467.82 g/mol
LogP9.80
Rot. Bonds24

About N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid

N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid (PubChem CID 173099199) has the molecular formula C30H61NO2 and a molecular weight of 467.82 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid.

Molecular Properties

Compound NameN,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid
PubChem CID173099199
Molecular FormulaC30H61NO2
Molecular Weight467.82 g/mol
Exact Mass467.47
IUPAC NameN,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid
SMILESCCC/C=C/C(=O)O.CCCCCCCCN(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C24H51N.C6H10O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6(7)8/h4-24H2,1-3H3;4-5H,2-3H2,1H3,(H,7,8)/b;5-4+
InChIKeyQRLYQBPXJQXFOH-RCKHEGBHSA-N
XLogP9.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.82
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N,N-dioctyloctan-1-amine;(E)-hex-2-enoic 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

undec-2-enoic acid
CID 519180
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
alumane;hexadec-2-enoic acid
CID 174818671
icosa-2,12-dienoic acid
CID 174301675
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
CID 172555643
octadec-2-enoic acid;hydrochloride
CID 175477245
copper;heptadec-2-enoic acid
CID 174878538
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
(Z)-oct-2-enoic acid
CID 5282713
(E)-hex-2-enoic acid
CID 5282707
(E)-oct-2-enoic acid;zirconium
CID 89456417

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid?
The IUPAC name of N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid (CID 173099199) is N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid.
What is the SMILES notation for N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid?
The canonical SMILES for N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid is CCC/C=C/C(=O)O.CCCCCCCCN(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid?
The InChIKey is QRLYQBPXJQXFOH-RCKHEGBHSA-N. The full InChI is InChI=1S/C24H51N.C6H10O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3-4-5-6(7)8/h4-24H2,1-3H3;4-5H,2-3H2,1H3,(H,7,8)/b;5-4+.
What are the key properties of N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid?
N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid has a molecular weight of 467.82 g/mol, XLogP of 9.80, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyloctan-1-amine;(E)-hex-2-enoic acid is sourced from PubChem (CID 173099199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).