2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C42H79NO7 — CID 6455046

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/2C18H32O2.C6H15NO3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b2*7-6-,10-9-;
InChIKeyMCVBXQZQMJIUNU-GRVYQHKQSA-N
MW710.09 g/mol
LogP10.03
Rot. Bonds34

About 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 6455046) has the molecular formula C42H79NO7 and a molecular weight of 710.09 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID6455046
Molecular FormulaC42H79NO7
Molecular Weight710.09 g/mol
Exact Mass709.59
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO
InChIInChI=1S/2C18H32O2.C6H15NO3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b2*7-6-,10-9-;
InChIKeyMCVBXQZQMJIUNU-GRVYQHKQSA-N
XLogP10.03
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.09
LogP ≤ 510.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid) with MolForge

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Related Compounds

2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 6441715
N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 173189074
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
CID 173461101
hexacosa-9,12-dienoic acid
CID 169276991
(20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoic acid
CID 165313676
octatriaconta-20,23,26,29,32-pentaenoic acid
CID 75955171
(6E,9E)-hexadeca-6,9-dienoic acid
CID 5312424
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (CID 6455046) is 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is MCVBXQZQMJIUNU-GRVYQHKQSA-N. The full InChI is InChI=1S/2C18H32O2.C6H15NO3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);8-10H,1-6H2/b2*7-6-,10-9-;.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 710.09 g/mol, XLogP of 10.03, 34 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 6455046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).