[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate

C45H85NO8 — CID 175624172

IUPAC[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC(=O)OCC(CN(C)C)OC(=O)CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C45H85NO8/c1-7-11-15-19-21-25-31-39(29-23-17-13-9-3)44(49)51-35-27-33-42(47)53-38-41(37-46(5)6)54-43(48)34-28-36-52-45(50)40(30-24-18-14-10-4)32-26-22-20-16-12-8-2/h39-41H,7-38H2,1-6H3
InChIKeyFZUXULLHJSVOCD-UHFFFAOYSA-N
MW768.17 g/mol
LogP11.32
Rot. Bonds39

About [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate

[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate (PubChem CID 175624172) has the molecular formula C45H85NO8 and a molecular weight of 768.17 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
PubChem CID175624172
Molecular FormulaC45H85NO8
Molecular Weight768.17 g/mol
Exact Mass767.63
IUPAC Name[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCC(=O)OCC(CN(C)C)OC(=O)CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C45H85NO8/c1-7-11-15-19-21-25-31-39(29-23-17-13-9-3)44(49)51-35-27-33-42(47)53-38-41(37-46(5)6)54-43(48)34-28-36-52-45(50)40(30-24-18-14-10-4)32-26-22-20-16-12-8-2/h39-41H,7-38H2,1-6H3
InChIKeyFZUXULLHJSVOCD-UHFFFAOYSA-N
XLogP11.32
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.17
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
[7-[2-[7-(2-hexyldecanoyloxy)heptanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propoxy]-7-oxoheptyl] 2-hexyldecanoate
CID 175624363
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175624496
[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
1-O-[2-[8-(2-hexyldecanoyloxy)octanoyloxy]-3-[2-hydroxyethyl(methyl)amino]propyl] 8-O-pentadecan-7-yl octanedioate
CID 175624418
6-O-[1-(dimethylamino)-3-(6-methoxyhexanoyloxy)propan-2-yl] 1-O-pentadecan-7-yl hexanedioate
CID 175624897
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
[6-[3-(dimethylamino)-2-(1-hydroxy-6-oxo-6-pentadecan-7-yloxyhexoxy)propoxy]-6-hydroxyhexyl] 2-hexyldecanoate
CID 175624061
[3-(dimethylamino)-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
CID 86685006
[3-(dimethylamino)-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
CID 123439877

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
The IUPAC name of [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate (CID 175624172) is [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate.
What is the SMILES notation for [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
The canonical SMILES for [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCC(=O)OCC(CN(C)C)OC(=O)CCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
The InChIKey is FZUXULLHJSVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85NO8/c1-7-11-15-19-21-25-31-39(29-23-17-13-9-3)44(49)51-35-27-33-42(47)53-38-41(37-46(5)6)54-43(48)34-28-36-52-45(50)40(30-24-18-14-10-4)32-26-22-20-16-12-8-2/h39-41H,7-38H2,1-6H3.
What are the key properties of [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate?
[4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate has a molecular weight of 768.17 g/mol, XLogP of 11.32, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-2-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate is sourced from PubChem (CID 175624172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).