2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate

C34H65NO4 — CID 169320643

IUPAC2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
SMILESC=CCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C34H65NO4/c1-6-9-12-15-16-18-21-26-31(25-20-17-13-10-7-2)34(37)38-30-32(27-22-14-11-8-3)39-33(36)28-23-19-24-29-35(4)5/h8,31-32H,3,6-7,9-30H2,1-2,4-5H3
InChIKeyNVYGVIGGNZFSQL-UHFFFAOYSA-N
MW551.90 g/mol
LogP9.43
Rot. Bonds29

About 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate

2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate (PubChem CID 169320643) has the molecular formula C34H65NO4 and a molecular weight of 551.90 g/mol. Its IUPAC name is 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate.

Molecular Properties

Compound Name2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
PubChem CID169320643
Molecular FormulaC34H65NO4
Molecular Weight551.90 g/mol
Exact Mass551.49
IUPAC Name2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate
SMILESC=CCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C34H65NO4/c1-6-9-12-15-16-18-21-26-31(25-20-17-13-10-7-2)34(37)38-30-32(27-22-14-11-8-3)39-33(36)28-23-19-24-29-35(4)5/h8,31-32H,3,6-7,9-30H2,1-2,4-5H3
InChIKeyNVYGVIGGNZFSQL-UHFFFAOYSA-N
XLogP9.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
[5-(dimethylamino)-2-[(Z)-octadec-9-enoyl]oxypentyl] (Z)-octadec-9-enoate
CID 122429890
2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
CID 170053529
2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
CID 170054319
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate?
The IUPAC name of 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate (CID 169320643) is 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate.
What is the SMILES notation for 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate?
The canonical SMILES for 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate is C=CCCCCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)CCCCCN(C)C.
What is the InChIKey of 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate?
The InChIKey is NVYGVIGGNZFSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO4/c1-6-9-12-15-16-18-21-26-31(25-20-17-13-10-7-2)34(37)38-30-32(27-22-14-11-8-3)39-33(36)28-23-19-24-29-35(4)5/h8,31-32H,3,6-7,9-30H2,1-2,4-5H3.
What are the key properties of 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate?
2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate has a molecular weight of 551.90 g/mol, XLogP of 9.43, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)hexanoyloxy]oct-7-enyl 2-heptylundecanoate is sourced from PubChem (CID 169320643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).