[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)

C58H115NO8 — CID 177166555

IUPAC[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)
SMILESCCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCC1CCC(OCCCN(C)C)O1
InChIInChI=1S/C26H51NO4.2C16H32O2/c1-5-7-9-11-12-14-17-23(16-13-10-8-6-2)26(28)30-22-24-18-19-25(31-24)29-21-15-20-27(3)4;2*1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h23-25H,5-22H2,1-4H3;2*15H,3-14H2,1-2H3,(H,17,18)
InChIKeyYPIURDCCLKITKI-UHFFFAOYSA-N
MW954.56 g/mol
LogP17.16
Rot. Bonds46

About [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)

[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid) (PubChem CID 177166555) has the molecular formula C58H115NO8 and a molecular weight of 954.56 g/mol. Its IUPAC name is [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid).

Molecular Properties

Compound Name[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)
PubChem CID177166555
Molecular FormulaC58H115NO8
Molecular Weight954.56 g/mol
Exact Mass953.86
IUPAC Name[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)
SMILESCCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCC1CCC(OCCCN(C)C)O1
InChIInChI=1S/C26H51NO4.2C16H32O2/c1-5-7-9-11-12-14-17-23(16-13-10-8-6-2)26(28)30-22-24-18-19-25(31-24)29-21-15-20-27(3)4;2*1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h23-25H,5-22H2,1-4H3;2*15H,3-14H2,1-2H3,(H,17,18)
InChIKeyYPIURDCCLKITKI-UHFFFAOYSA-N
XLogP17.16
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.56
LogP ≤ 517.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379758
4-(5-dodecoxyoxolan-2-yl)-N,N-dimethylbutan-1-amine
CID 153365543
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
2-[3-(dimethylamino)propyl]tetradecanoic acid
CID 174886479
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
oxiran-2-ylmethyl 2-octyldodecanoate
CID 54142848
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
CID 167633147
[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)
CID 153365367
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985

Frequently Asked Questions

What is the IUPAC name of [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)?
The IUPAC name of [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid) (CID 177166555) is [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid).
What is the SMILES notation for [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)?
The canonical SMILES for [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid) is CCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)O.CCCCCCCCC(CCCCCC)C(=O)OCC1CCC(OCCCN(C)C)O1.
What is the InChIKey of [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)?
The InChIKey is YPIURDCCLKITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4.2C16H32O2/c1-5-7-9-11-12-14-17-23(16-13-10-8-6-2)26(28)30-22-24-18-19-25(31-24)29-21-15-20-27(3)4;2*1-3-5-7-9-10-12-14-15(16(17)18)13-11-8-6-4-2/h23-25H,5-22H2,1-4H3;2*15H,3-14H2,1-2H3,(H,17,18).
What are the key properties of [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)?
[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid) has a molecular weight of 954.56 g/mol, XLogP of 17.16, 46 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid) is sourced from PubChem (CID 177166555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).