4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid

C45H80N2O11 — CID 162711214

IUPAC4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid
SMILESCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C#N)CC)C(=O)OCCOC)C(C)C(C)(CC(C)(CC(CCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C
InChIInChI=1S/C45H80N2O11/c1-14-18-20-21-25-56-39(52)45(10,32-43(8,30-41(6,17-4)33-46)38(51)58-28-27-54-13)34(5)44(9,40(53)57-26-23-47(11)12)31-42(7,37(50)55-24-19-15-2)29-35(22-16-3)36(48)49/h34-35H,14-32H2,1-13H3,(H,48,49)
InChIKeyDXCOAQDHWMKBKV-UHFFFAOYSA-N
MW825.14 g/mol
LogP8.41
Rot. Bonds32

About 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid

4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid (PubChem CID 162711214) has the molecular formula C45H80N2O11 and a molecular weight of 825.14 g/mol. Its IUPAC name is 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid
PubChem CID162711214
Molecular FormulaC45H80N2O11
Molecular Weight825.14 g/mol
Exact Mass824.58
IUPAC Name4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid
SMILESCCCCCCOC(=O)C(C)(CC(C)(CC(C)(C#N)CC)C(=O)OCCOC)C(C)C(C)(CC(C)(CC(CCC)C(=O)O)C(=O)OCCCC)C(=O)OCCN(C)C
InChIInChI=1S/C45H80N2O11/c1-14-18-20-21-25-56-39(52)45(10,32-43(8,30-41(6,17-4)33-46)38(51)58-28-27-54-13)34(5)44(9,40(53)57-26-23-47(11)12)31-42(7,37(50)55-24-19-15-2)29-35(22-16-3)36(48)49/h34-35H,14-32H2,1-13H3,(H,48,49)
InChIKeyDXCOAQDHWMKBKV-UHFFFAOYSA-N
XLogP8.41
TPSA178.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.14
LogP ≤ 58.41
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

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
CID 170522359
CID 170522359
4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
CID 178085023
2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
CID 59456217
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
2-(dimethylamino)ethyl 2-methyl-2-propylhexanoate
CID 142030334
2-butan-2-yl-3-cyano-3-hexoxycarbonyl-4-methylhexanoic acid
CID 140622660
3-[4-[6-[2-[2,4-bis(decoxycarbonyl)-7-[2-[di(propan-2-yl)amino]ethoxy]-2,4,6,6-tetramethyl-7-oxoheptyl]-9-decoxy-6-decoxycarbonyl-4-[2-[di(propan-2-yl)amino]ethoxycarbonyl]-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyhexoxycarbonyl]-11-decoxy-6,8-bis(decoxycarbonyl)-2-[2-decoxycarbonyl-5-[2-[di(propan-2-yl)azaniumyl]ethoxy]-2,4,4-trimethyl-5-oxopentyl]-4,6,8,10,10-pentamethyl-11-oxoundecanoyl]oxypropane-1-sulfonate
CID 155784376
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479
4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
CID 178085034
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid?
The IUPAC name of 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) is 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid.
What is the SMILES notation for 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid?
The canonical SMILES for 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid is CCCCCCOC(=O)C(C)(CC(C)(CC(C)(C#N)CC)C(=O)OCCOC)C(C)C(C)(CC(C)(CC(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)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid?
The InChIKey is DXCOAQDHWMKBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O11/c1-14-18-20-21-25-56-39(52)45(10,32-43(8,30-41(6,17-4)33-46)38(51)58-28-27-54-13)34(5)44(9,40(53)57-26-23-47(11)12)31-42(7,37(50)55-24-19-15-2)29-35(22-16-3)36(48)49/h34-35H,14-32H2,1-13H3,(H,48,49).
What are the key properties of 4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid?
4-butoxycarbonyl-12-cyano-6-[2-(dimethylamino)ethoxycarbonyl]-8-hexoxycarbonyl-10-(2-methoxyethoxycarbonyl)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid has a molecular weight of 825.14 g/mol, XLogP of 8.41, 32 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)-4,6,7,8,10,12-hexamethyl-2-propyltetradecanoic acid is sourced from PubChem (CID 162711214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).