3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate

C40H75NO4 — CID 176916997

IUPAC3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCCCCCCNCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C40H75NO4/c1-35(2)23-21-25-37(5)29-33-44-39(42)27-17-13-9-7-11-15-19-31-41-32-20-16-12-8-10-14-18-28-40(43)45-34-30-38(6)26-22-24-36(3)4/h23-24,37-38,41H,7-22,25-34H2,1-6H3
InChIKeyVIXRSVPULZYXNO-UHFFFAOYSA-N
MW634.04 g/mol
LogP11.45
Rot. Bonds32

About 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate

3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate (PubChem CID 176916997) has the molecular formula C40H75NO4 and a molecular weight of 634.04 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
PubChem CID176916997
Molecular FormulaC40H75NO4
Molecular Weight634.04 g/mol
Exact Mass633.57
IUPAC Name3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCCCCCCCCNCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C40H75NO4/c1-35(2)23-21-25-37(5)29-33-44-39(42)27-17-13-9-7-11-15-19-31-41-32-20-16-12-8-10-14-18-28-40(43)45-34-30-38(6)26-22-24-36(3)4/h23-24,37-38,41H,7-22,25-34H2,1-6H3
InChIKeyVIXRSVPULZYXNO-UHFFFAOYSA-N
XLogP11.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.04
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
CID 176573285
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
bis(5-hydroxy-3-methylpentyl) decanedioate
CID 175401307

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate (CID 176916997) is 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate is CC(C)=CCCC(C)CCOC(=O)CCCCCCCCCNCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate?
The InChIKey is VIXRSVPULZYXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75NO4/c1-35(2)23-21-25-37(5)29-33-44-39(42)27-17-13-9-7-11-15-19-31-41-32-20-16-12-8-10-14-18-28-40(43)45-34-30-38(6)26-22-24-36(3)4/h23-24,37-38,41H,7-22,25-34H2,1-6H3.
What are the key properties of 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate?
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate has a molecular weight of 634.04 g/mol, XLogP of 11.45, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate is sourced from PubChem (CID 176916997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).