4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid

C44H78N2O11 — CID 163413652

IUPAC4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid
SMILESCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C)C#N)C(=O)OCCOC)CC(C)(CC(C)(CC(C)(CCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C
InChIInChI=1S/C44H78N2O11/c1-14-17-19-20-24-55-37(51)43(9,30-41(7,28-39(4,5)33-45)35(49)57-27-26-53-13)32-44(10,38(52)56-25-22-46(11)12)31-42(8,36(50)54-23-18-15-2)29-40(6,21-16-3)34(47)48/h14-32H2,1-13H3,(H,47,48)
InChIKeyOPKJFNKHTUCRTK-UHFFFAOYSA-N
MW811.11 g/mol
LogP8.16
Rot. Bonds31

About 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid

4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid (PubChem CID 163413652) has the molecular formula C44H78N2O11 and a molecular weight of 811.11 g/mol. Its IUPAC name is 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid
PubChem CID163413652
Molecular FormulaC44H78N2O11
Molecular Weight811.11 g/mol
Exact Mass810.56
IUPAC Name4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid
SMILESCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C)C#N)C(=O)OCCOC)CC(C)(CC(C)(CC(C)(CCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C
InChIInChI=1S/C44H78N2O11/c1-14-17-19-20-24-55-37(51)43(9,30-41(7,28-39(4,5)33-45)35(49)57-27-26-53-13)32-44(10,38(52)56-25-22-46(11)12)31-42(8,36(50)54-23-18-15-2)29-40(6,21-16-3)34(47)48/h14-32H2,1-13H3,(H,47,48)
InChIKeyOPKJFNKHTUCRTK-UHFFFAOYSA-N
XLogP8.16
TPSA178.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.11
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

2-(dimethylamino)ethyl 2-methyl-2-propylhexanoate
CID 142030334
4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid
CID 162711214
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
CID 170522359
CID 170522359
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
2-(4-butoxy-3,3-dimethyl-4-oxobutyl)-5-[2-(dimethylamino)ethoxycarbonyl]-5-methyl-2-propylheptanoic acid
CID 158032758
2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
CID 58301351
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
heptyl 2-butyl-2-methyloctanoate
CID 138503683
tridecyl 2-butyl-2-methyldecanoate
CID 175549124

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid?
The IUPAC name of 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid (CID 163413652) is 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid.
What is the SMILES notation for 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid?
The canonical SMILES for 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid is CCCCCCOC(=O)C(C)(CC(C)(CC(C)(C)C#N)C(=O)OCCOC)CC(C)(CC(C)(CC(C)(CCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C.
What is the InChIKey of 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid?
The InChIKey is OPKJFNKHTUCRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N2O11/c1-14-17-19-20-24-55-37(51)43(9,30-41(7,28-39(4,5)33-45)35(49)57-27-26-53-13)32-44(10,38(52)56-25-22-46(11)12)31-42(8,36(50)54-23-18-15-2)29-40(6,21-16-3)34(47)48/h14-32H2,1-13H3,(H,47,48).
What are the key properties of 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid?
4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid has a molecular weight of 811.11 g/mol, XLogP of 8.16, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-2,4,6,8,10,12-hexamethyl-2-propyltridecanoic acid is sourced from PubChem (CID 163413652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).