2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate

C16H28NO6- — CID 71402183

IUPAC2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate
SMILESCCCCC=CC(CC(=O)OCCN(CCO)CCO)C(=O)[O-]
InChIInChI=1S/C16H29NO6/c1-2-3-4-5-6-14(16(21)22)13-15(20)23-12-9-17(7-10-18)8-11-19/h5-6,14,18-19H,2-4,7-13H2,1H3,(H,21,22)/p-1
InChIKeyDNQMQZGHJWLXSG-UHFFFAOYSA-M
MW330.40 g/mol
LogP-0.68
Rot. Bonds14

About 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate

2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate (PubChem CID 71402183) has the molecular formula C16H28NO6- and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate.

Molecular Properties

Compound Name2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate
PubChem CID71402183
Molecular FormulaC16H28NO6-
Molecular Weight330.40 g/mol
Exact Mass330.19
IUPAC Name2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate
SMILESCCCCC=CC(CC(=O)OCCN(CCO)CCO)C(=O)[O-]
InChIInChI=1S/C16H29NO6/c1-2-3-4-5-6-14(16(21)22)13-15(20)23-12-9-17(7-10-18)8-11-19/h5-6,14,18-19H,2-4,7-13H2,1H3,(H,21,22)/p-1
InChIKeyDNQMQZGHJWLXSG-UHFFFAOYSA-M
XLogP-0.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-[(E)-dodec-1-enyl]butanedioic acid
CID 6455059
6-[6-[2-[(Z)-hex-1-enyl]decanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 2-hexyldecanoate
CID 142533541
2-hex-1-enyl-N,N-bis(2-hydroxyethyl)butanediamide
CID 141484994
dipotassium;2-[(E)-oct-1-enyl]butanedioate
CID 21116975
dipotassium;2-[(E)-octadec-1-enyl]butanedioate
CID 23499725
octyl 8-[2-hydroxyethyl-[(Z)-10-octyloctadec-8-enyl]amino]octanoate
CID 167389190
3-[2-(diethylamino)ethoxycarbonyl]pentadec-4-enoic acid
CID 53436741
2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 166922904
nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 126717425

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate?
The IUPAC name of 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate (CID 71402183) is 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate.
What is the SMILES notation for 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate?
The canonical SMILES for 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate is CCCCC=CC(CC(=O)OCCN(CCO)CCO)C(=O)[O-].
What is the InChIKey of 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate?
The InChIKey is DNQMQZGHJWLXSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H29NO6/c1-2-3-4-5-6-14(16(21)22)13-15(20)23-12-9-17(7-10-18)8-11-19/h5-6,14,18-19H,2-4,7-13H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate?
2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate has a molecular weight of 330.40 g/mol, XLogP of -0.68, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(2-hydroxyethyl)amino]ethoxy]-2-oxoethyl]oct-3-enoate is sourced from PubChem (CID 71402183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).