CID 170522359

C22H37NO6 — CID 170522359

IUPAC—
SMILES[CH]C(C)(CC(C)(CC([CH])(C)C(=O)OCCN(C)C)C(=O)OCCCC)C(=O)OC
InChIInChI=1S/C22H37NO6/c1-10-11-13-28-19(26)22(6,15-20(2,3)17(24)27-9)16-21(4,5)18(25)29-14-12-23(7)8/h2,4H,10-16H2,1,3,5-9H3
InChIKeyOUPBDXZRZUKROJ-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.83
Rot. Bonds13

About CID 170522359

CID 170522359 (PubChem CID 170522359) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol.

Molecular Properties

Compound NameCID 170522359
PubChem CID170522359
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name—
SMILES[CH]C(C)(CC(C)(CC([CH])(C)C(=O)OCCN(C)C)C(=O)OCCCC)C(=O)OC
InChIInChI=1S/C22H37NO6/c1-10-11-13-28-19(26)22(6,15-20(2,3)17(24)27-9)16-21(4,5)18(25)29-14-12-23(7)8/h2,4H,10-16H2,1,3,5-9H3
InChIKeyOUPBDXZRZUKROJ-UHFFFAOYSA-N
XLogP2.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.83
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'}

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Related Compounds

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CID 163413652
2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
CID 59456217
3-O-butyl 1-O-ethyl 5-O-methyl 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate;carbanide;yttrium(3+)
CID 140735921
2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
CID 158032758
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
CID 131969809
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
CID 58301351
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234

Frequently Asked Questions

What is the IUPAC name of CID 170522359?
The IUPAC name of CID 170522359 (CID 170522359) is not available.
What is the SMILES notation for CID 170522359?
The canonical SMILES for CID 170522359 is [CH]C(C)(CC(C)(CC([CH])(C)C(=O)OCCN(C)C)C(=O)OCCCC)C(=O)OC.
What is the InChIKey of CID 170522359?
The InChIKey is OUPBDXZRZUKROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6/c1-10-11-13-28-19(26)22(6,15-20(2,3)17(24)27-9)16-21(4,5)18(25)29-14-12-23(7)8/h2,4H,10-16H2,1,3,5-9H3.
What are the key properties of CID 170522359?
CID 170522359 has a molecular weight of 411.54 g/mol, XLogP of 2.83, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170522359 is sourced from PubChem (CID 170522359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).