3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate

C29H59NO5 — CID 178070152

IUPAC3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate
SMILESCC(C)CCCCCCOC(CCOC(=O)CCCCCNCCO)OCCCCCCC(C)C
InChIInChI=1S/C29H59NO5/c1-26(2)16-10-5-7-14-23-34-29(35-24-15-8-6-11-17-27(3)4)19-25-33-28(32)18-12-9-13-20-30-21-22-31/h26-27,29-31H,5-25H2,1-4H3
InChIKeyZJVXQMFQEFVKTQ-UHFFFAOYSA-N
MW501.79 g/mol
LogP6.63
Rot. Bonds27

About 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate

3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate (PubChem CID 178070152) has the molecular formula C29H59NO5 and a molecular weight of 501.79 g/mol. Its IUPAC name is 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate.

Molecular Properties

Compound Name3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate
PubChem CID178070152
Molecular FormulaC29H59NO5
Molecular Weight501.79 g/mol
Exact Mass501.44
IUPAC Name3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate
SMILESCC(C)CCCCCCOC(CCOC(=O)CCCCCNCCO)OCCCCCCC(C)C
InChIInChI=1S/C29H59NO5/c1-26(2)16-10-5-7-14-23-34-29(35-24-15-8-6-11-17-27(3)4)19-25-33-28(32)18-12-9-13-20-30-21-22-31/h26-27,29-31H,5-25H2,1-4H3
InChIKeyZJVXQMFQEFVKTQ-UHFFFAOYSA-N
XLogP6.63
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.79
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate?
The IUPAC name of 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate (CID 178070152) is 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate.
What is the SMILES notation for 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate?
The canonical SMILES for 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate is CC(C)CCCCCCOC(CCOC(=O)CCCCCNCCO)OCCCCCCC(C)C.
What is the InChIKey of 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate?
The InChIKey is ZJVXQMFQEFVKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO5/c1-26(2)16-10-5-7-14-23-34-29(35-24-15-8-6-11-17-27(3)4)19-25-33-28(32)18-12-9-13-20-30-21-22-31/h26-27,29-31H,5-25H2,1-4H3.
What are the key properties of 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate?
3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate has a molecular weight of 501.79 g/mol, XLogP of 6.63, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate is sourced from PubChem (CID 178070152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).