didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate

C44H85NO6 — CID 169321357

IUPACdidecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCCCCCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C44H85NO6/c1-9-11-13-15-17-19-21-29-37-49-41(47)43(3,4)34-27-23-25-31-39(51-40(46)33-36-45(7)8)32-26-24-28-35-44(5,6)42(48)50-38-30-22-20-18-16-14-12-10-2/h39H,9-38H2,1-8H3
InChIKeyNFRJAZMYAFVETA-UHFFFAOYSA-N
MW724.16 g/mol
LogP12.17
Rot. Bonds36

About didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate

didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (PubChem CID 169321357) has the molecular formula C44H85NO6 and a molecular weight of 724.16 g/mol. Its IUPAC name is didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.

Molecular Properties

Compound Namedidecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
PubChem CID169321357
Molecular FormulaC44H85NO6
Molecular Weight724.16 g/mol
Exact Mass723.64
IUPAC Namedidecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCCCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCCCCCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C44H85NO6/c1-9-11-13-15-17-19-21-29-37-49-41(47)43(3,4)34-27-23-25-31-39(51-40(46)33-36-45(7)8)32-26-24-28-35-44(5,6)42(48)50-38-30-22-20-18-16-14-12-10-2/h39H,9-38H2,1-8H3
InChIKeyNFRJAZMYAFVETA-UHFFFAOYSA-N
XLogP12.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.16
LogP ≤ 512.17
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

dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321424
bis(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321401
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460
1-O-decyl 13-O-(2-pentylnonyl) 7-[5-(dimethylamino)pent-1-en-2-yloxy]-2,2,12,12-tetramethyltridecanedioate
CID 170362259
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966

Frequently Asked Questions

What is the IUPAC name of didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The IUPAC name of didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (CID 169321357) is didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.
What is the SMILES notation for didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The canonical SMILES for didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is CCCCCCCCCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCCCCCCCC)OC(=O)CCN(C)C.
What is the InChIKey of didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The InChIKey is NFRJAZMYAFVETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO6/c1-9-11-13-15-17-19-21-29-37-49-41(47)43(3,4)34-27-23-25-31-39(51-40(46)33-36-45(7)8)32-26-24-28-35-44(5,6)42(48)50-38-30-22-20-18-16-14-12-10-2/h39H,9-38H2,1-8H3.
What are the key properties of didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate has a molecular weight of 724.16 g/mol, XLogP of 12.17, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is sourced from PubChem (CID 169321357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).