6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate

C32H61NO5 — CID 176573285

IUPAC6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
SMILESCC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCNCCO)OCCC(C)CCC=C(C)C
InChIInChI=1S/C32H61NO5/c1-27(2)13-11-15-29(5)19-25-37-32(38-26-20-30(6)16-12-14-28(3)4)18-17-31(35)36-24-10-8-7-9-21-33-22-23-34/h13-14,29-30,32-34H,7-12,15-26H2,1-6H3
InChIKeyQSQVRGRXWYHMBS-UHFFFAOYSA-N
MW539.84 g/mol
LogP7.36
Rot. Bonds26

About 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate

6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate (PubChem CID 176573285) has the molecular formula C32H61NO5 and a molecular weight of 539.84 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
PubChem CID176573285
Molecular FormulaC32H61NO5
Molecular Weight539.84 g/mol
Exact Mass539.45
IUPAC Name6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
SMILESCC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCNCCO)OCCC(C)CCC=C(C)C
InChIInChI=1S/C32H61NO5/c1-27(2)13-11-15-29(5)19-25-37-32(38-26-20-30(6)16-12-14-28(3)4)18-17-31(35)36-24-10-8-7-9-21-33-22-23-34/h13-14,29-30,32-34H,7-12,15-26H2,1-6H3
InChIKeyQSQVRGRXWYHMBS-UHFFFAOYSA-N
XLogP7.36
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 57.36
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate with MolForge

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Related Compounds

3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
3,3-bis(7-methyloctoxy)propyl 6-(2-hydroxyethylamino)hexanoate
CID 178070152
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
CID 176573227
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
heptyl 6-(2-hydroxyethylamino)hexanoate
CID 129286369
nonyl 8-(2-hydroxyethylamino)octanoate
CID 126697653
nonyl 9-(2-hydroxyethylamino)nonanoate
CID 164552720
non-6-enyl 8-(2-hydroxyethylamino)octanoate
CID 175464697

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
The IUPAC name of 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate (CID 176573285) is 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate.
What is the SMILES notation for 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
The canonical SMILES for 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate is CC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCNCCO)OCCC(C)CCC=C(C)C.
What is the InChIKey of 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
The InChIKey is QSQVRGRXWYHMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO5/c1-27(2)13-11-15-29(5)19-25-37-32(38-26-20-30(6)16-12-14-28(3)4)18-17-31(35)36-24-10-8-7-9-21-33-22-23-34/h13-14,29-30,32-34H,7-12,15-26H2,1-6H3.
What are the key properties of 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate?
6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate has a molecular weight of 539.84 g/mol, XLogP of 7.36, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate is sourced from PubChem (CID 176573285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).