2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate

C27H52N2O7 — CID 88931085

IUPAC2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)OCCN(CCO)C(=O)CCCCCCCCC(=O)N(CCO)CCO
InChIInChI=1S/C27H52N2O7/c1-3-5-12-24(4-2)23-27(35)36-22-18-29(17-21-32)26(34)14-11-9-7-6-8-10-13-25(33)28(15-19-30)16-20-31/h24,30-32H,3-23H2,1-2H3
InChIKeyAGJUSTXUHWNLRV-UHFFFAOYSA-N
MW516.72 g/mol
LogP2.89
Rot. Bonds24

About 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate

2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate (PubChem CID 88931085) has the molecular formula C27H52N2O7 and a molecular weight of 516.72 g/mol. Its IUPAC name is 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate.

Molecular Properties

Compound Name2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate
PubChem CID88931085
Molecular FormulaC27H52N2O7
Molecular Weight516.72 g/mol
Exact Mass516.38
IUPAC Name2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate
SMILESCCCCC(CC)CC(=O)OCCN(CCO)C(=O)CCCCCCCCC(=O)N(CCO)CCO
InChIInChI=1S/C27H52N2O7/c1-3-5-12-24(4-2)23-27(35)36-22-18-29(17-21-32)26(34)14-11-9-7-6-8-10-13-25(33)28(15-19-30)16-20-31/h24,30-32H,3-23H2,1-2H3
InChIKeyAGJUSTXUHWNLRV-UHFFFAOYSA-N
XLogP2.89
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate with MolForge

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Related Compounds

dibutyl 3-ethyltridecanedioate
CID 87116234
propyl 6-[bis(2-ethylhexyl)amino]-6-oxohexanoate
CID 91717811
dioctyl 3-ethyltridecanedioate
CID 87117223
dipropyl 3-ethylpentadecanedioate
CID 87116474
dipropyl 3-ethylicosanedioate
CID 87117792
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 20981966
disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate
CID 20981965
N,N,N',N'-tetrakis(2-ethylhexyl)hexanediamide
CID 20752277
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
N-(3-aminopropyl)-N-(2-hydroxyethyl)octanamide
CID 135358896
propyl 6-(diheptylamino)-6-oxohexanoate
CID 91713245

Frequently Asked Questions

What is the IUPAC name of 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate?
The IUPAC name of 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate (CID 88931085) is 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate.
What is the SMILES notation for 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate?
The canonical SMILES for 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate is CCCCC(CC)CC(=O)OCCN(CCO)C(=O)CCCCCCCCC(=O)N(CCO)CCO.
What is the InChIKey of 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate?
The InChIKey is AGJUSTXUHWNLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O7/c1-3-5-12-24(4-2)23-27(35)36-22-18-29(17-21-32)26(34)14-11-9-7-6-8-10-13-25(33)28(15-19-30)16-20-31/h24,30-32H,3-23H2,1-2H3.
What are the key properties of 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate?
2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate has a molecular weight of 516.72 g/mol, XLogP of 2.89, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate is sourced from PubChem (CID 88931085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).