decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate

C35H74N2O5Si2 — CID 176802563

IUPACdecan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate
SMILESCCCCCCC(CCC)OC(=O)CCC(=O)N(CCCCN(C)C)C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H74N2O5Si2/c1-15-17-18-19-23-31(22-16-2)42-33(39)25-24-32(38)37(27-21-20-26-36(9)10)30(28-40-43(11,12)34(3,4)5)29-41-44(13,14)35(6,7)8/h30-31H,15-29H2,1-14H3
InChIKeyCYNFGOFSPFYUOW-UHFFFAOYSA-N
MW659.16 g/mol
LogP9.03
Rot. Bonds23

About decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate

decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate (PubChem CID 176802563) has the molecular formula C35H74N2O5Si2 and a molecular weight of 659.16 g/mol. Its IUPAC name is decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namedecan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate
PubChem CID176802563
Molecular FormulaC35H74N2O5Si2
Molecular Weight659.16 g/mol
Exact Mass658.51
IUPAC Namedecan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate
SMILESCCCCCCC(CCC)OC(=O)CCC(=O)N(CCCCN(C)C)C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H74N2O5Si2/c1-15-17-18-19-23-31(22-16-2)42-33(39)25-24-32(38)37(27-21-20-26-36(9)10)30(28-40-43(11,12)34(3,4)5)29-41-44(13,14)35(6,7)8/h30-31H,15-29H2,1-14H3
InChIKeyCYNFGOFSPFYUOW-UHFFFAOYSA-N
XLogP9.03
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.16
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
CID 176802565
10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[4-(dimethylamino)butyl]amino]-3-(10-octan-3-yloxy-10-oxodecanoyl)oxypropyl] 10-O-octan-3-yl decanedioate
CID 176802541
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802568
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[5-(dimethylamino)pentyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802532
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227040
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(4-decoxy-2-hexanoyloxy-4-oxobutanoyl)oxypropyl] 4-O-decyl 2-hexanoyloxybutanedioate
CID 170618838
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-diheptoxyhexanoyloxy)propyl] (Z)-octadec-9-enoate
CID 177227154
heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
CID 169107752

Frequently Asked Questions

What is the IUPAC name of decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate?
The IUPAC name of decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate (CID 176802563) is decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate.
What is the SMILES notation for decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate?
The canonical SMILES for decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate is CCCCCCC(CCC)OC(=O)CCC(=O)N(CCCCN(C)C)C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate?
The InChIKey is CYNFGOFSPFYUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74N2O5Si2/c1-15-17-18-19-23-31(22-16-2)42-33(39)25-24-32(38)37(27-21-20-26-36(9)10)30(28-40-43(11,12)34(3,4)5)29-41-44(13,14)35(6,7)8/h30-31H,15-29H2,1-14H3.
What are the key properties of decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate?
decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate has a molecular weight of 659.16 g/mol, XLogP of 9.03, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 176802563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).