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

C40H77NO6 — CID 169321424

IUPACdioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCCCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C40H77NO6/c1-9-11-13-15-17-25-33-45-37(43)39(3,4)30-23-19-21-27-35(47-36(42)29-32-41(7)8)28-22-20-24-31-40(5,6)38(44)46-34-26-18-16-14-12-10-2/h35H,9-34H2,1-8H3
InChIKeyFDEGEEKBWVRUBA-UHFFFAOYSA-N
MW668.06 g/mol
LogP10.61
Rot. Bonds32

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

dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (PubChem CID 169321424) has the molecular formula C40H77NO6 and a molecular weight of 668.06 g/mol. Its IUPAC name is dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.

Molecular Properties

Compound Namedioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
PubChem CID169321424
Molecular FormulaC40H77NO6
Molecular Weight668.06 g/mol
Exact Mass667.58
IUPAC Namedioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
SMILESCCCCCCCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCCCCCC)OC(=O)CCN(C)C
InChIInChI=1S/C40H77NO6/c1-9-11-13-15-17-25-33-45-37(43)39(3,4)30-23-19-21-27-35(47-36(42)29-32-41(7)8)28-22-20-24-31-40(5,6)38(44)46-34-26-18-16-14-12-10-2/h35H,9-34H2,1-8H3
InChIKeyFDEGEEKBWVRUBA-UHFFFAOYSA-N
XLogP10.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.06
LogP ≤ 510.61
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

didecyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321357
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 dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The IUPAC name of dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate (CID 169321424) is dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate.
What is the SMILES notation for dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The canonical SMILES for dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is CCCCCCCCOC(=O)C(C)(C)CCCCCC(CCCCCC(C)(C)C(=O)OCCCCCCCC)OC(=O)CCN(C)C.
What is the InChIKey of dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
The InChIKey is FDEGEEKBWVRUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77NO6/c1-9-11-13-15-17-25-33-45-37(43)39(3,4)30-23-19-21-27-35(47-36(42)29-32-41(7)8)28-22-20-24-31-40(5,6)38(44)46-34-26-18-16-14-12-10-2/h35H,9-34H2,1-8H3.
What are the key properties of dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate?
dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate has a molecular weight of 668.06 g/mol, XLogP of 10.61, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 8-[3-(dimethylamino)propanoyloxy]-2,2,14,14-tetramethylpentadecanedioate is sourced from PubChem (CID 169321424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).