[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate

C17H35NO5 — CID 170854506

IUPAC[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)OCC(O)CN(CCO)CCO
InChIInChI=1S/C17H35NO5/c1-17(2,3)8-6-4-5-7-16(22)23-14-15(21)13-18(9-11-19)10-12-20/h15,19-21H,4-14H2,1-3H3
InChIKeyNTTJQQODZOEKSS-UHFFFAOYSA-N
MW333.47 g/mol
LogP1.17
Rot. Bonds13

About [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate

[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate (PubChem CID 170854506) has the molecular formula C17H35NO5 and a molecular weight of 333.47 g/mol. Its IUPAC name is [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate.

Molecular Properties

Compound Name[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate
PubChem CID170854506
Molecular FormulaC17H35NO5
Molecular Weight333.47 g/mol
Exact Mass333.25
IUPAC Name[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate
SMILESCC(C)(C)CCCCCC(=O)OCC(O)CN(CCO)CCO
InChIInChI=1S/C17H35NO5/c1-17(2,3)8-6-4-5-7-16(22)23-14-15(21)13-18(9-11-19)10-12-20/h15,19-21H,4-14H2,1-3H3
InChIKeyNTTJQQODZOEKSS-UHFFFAOYSA-N
XLogP1.17
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate?
The IUPAC name of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate (CID 170854506) is [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate.
What is the SMILES notation for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate?
The canonical SMILES for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate is CC(C)(C)CCCCCC(=O)OCC(O)CN(CCO)CCO.
What is the InChIKey of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate?
The InChIKey is NTTJQQODZOEKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO5/c1-17(2,3)8-6-4-5-7-16(22)23-14-15(21)13-18(9-11-19)10-12-20/h15,19-21H,4-14H2,1-3H3.
What are the key properties of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate?
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate has a molecular weight of 333.47 g/mol, XLogP of 1.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] 7,7-dimethyloctanoate is sourced from PubChem (CID 170854506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).