2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

C22H37NO6 — CID 56948394

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.OCCN(CCO)CCO
InChIInChI=1S/C16H22O3.C6H15NO3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;8-4-1-7(2-5-9)3-6-10/h4-7,11-12,17H,8-10H2,1-3H3;8-10H,1-6H2
InChIKeyOZWVYVKXKWVKSK-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.03
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (PubChem CID 56948394) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
PubChem CID56948394
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.OCCN(CCO)CCO
InChIInChI=1S/C16H22O3.C6H15NO3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;8-4-1-7(2-5-9)3-6-10/h4-7,11-12,17H,8-10H2,1-3H3;8-10H,1-6H2
InChIKeyOZWVYVKXKWVKSK-UHFFFAOYSA-N
XLogP2.03
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (CID 56948394) is 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The InChIKey is OZWVYVKXKWVKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3.C6H15NO3/c1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;8-4-1-7(2-5-9)3-6-10/h4-7,11-12,17H,8-10H2,1-3H3;8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate has a molecular weight of 411.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is sourced from PubChem (CID 56948394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).