2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate

C36H63NO6 — CID 140814246

IUPAC2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=C)CCOC(=O)CCCCCCCC=C
InChIInChI=1S/C36H63NO6/c1-4-7-10-13-16-19-22-25-34(38)41-31-28-37(29-32-42-35(39)26-23-20-17-14-11-8-5-2)30-33-43-36(40)27-24-21-18-15-12-9-6-3/h4-6H,1-3,7-33H2
InChIKeyHPUIILBPSSGODW-UHFFFAOYSA-N
MW605.90 g/mol
LogP8.67
Rot. Bonds33

About 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate

2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate (PubChem CID 140814246) has the molecular formula C36H63NO6 and a molecular weight of 605.90 g/mol. Its IUPAC name is 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate.

Molecular Properties

Compound Name2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate
PubChem CID140814246
Molecular FormulaC36H63NO6
Molecular Weight605.90 g/mol
Exact Mass605.47
IUPAC Name2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=C)CCOC(=O)CCCCCCCC=C
InChIInChI=1S/C36H63NO6/c1-4-7-10-13-16-19-22-25-34(38)41-31-28-37(29-32-42-35(39)26-23-20-17-14-11-8-5-2)30-33-43-36(40)27-24-21-18-15-12-9-6-3/h4-6H,1-3,7-33H2
InChIKeyHPUIILBPSSGODW-UHFFFAOYSA-N
XLogP8.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.90
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
but-3-enyl hept-6-enoate
CID 86101121
bis(pent-4-enyl) decanedioate
CID 91694638
2-hydroxyethyl dec-9-enoate
CID 87084822
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
ethane;hexyl dec-9-enoate
CID 142461660
azane;2-methoxyethyl undec-10-enoate
CID 174560084
hex-5-enyl decanoate
CID 166881880
hexyl oct-7-enoate
CID 91748282
heptyl hept-6-enoate
CID 129220829
hept-6-enyl nonanoate
CID 146588194
hept-6-enyl hexacosanoate
CID 102118795

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate?
The IUPAC name of 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate (CID 140814246) is 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate.
What is the SMILES notation for 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate?
The canonical SMILES for 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate is C=CCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCC=C)CCOC(=O)CCCCCCCC=C.
What is the InChIKey of 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate?
The InChIKey is HPUIILBPSSGODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO6/c1-4-7-10-13-16-19-22-25-34(38)41-31-28-37(29-32-42-35(39)26-23-20-17-14-11-8-5-2)30-33-43-36(40)27-24-21-18-15-12-9-6-3/h4-6H,1-3,7-33H2.
What are the key properties of 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate?
2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate has a molecular weight of 605.90 g/mol, XLogP of 8.67, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-dec-9-enoyloxyethyl)amino]ethyl dec-9-enoate is sourced from PubChem (CID 140814246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).