2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate

C48H93NO6 — CID 176756084

IUPAC2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
SMILESCCCCCCCCC(=O)OCC(C)(C)CCCCCC(CCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C48H93NO6/c1-8-11-14-17-20-28-37-46(51)54-42-48(4,5)39-30-23-27-35-44(55-47(52)38-31-40-49(6)7)34-26-21-22-29-36-45(50)53-41-43(32-24-18-15-12-9-2)33-25-19-16-13-10-3/h43-44H,8-42H2,1-7H3
InChIKeyXIIVNZZVHKQTLH-UHFFFAOYSA-N
MW780.27 g/mol
LogP13.73
Rot. Bonds41

About 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate

2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate (PubChem CID 176756084) has the molecular formula C48H93NO6 and a molecular weight of 780.27 g/mol. Its IUPAC name is 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate.

Molecular Properties

Compound Name2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
PubChem CID176756084
Molecular FormulaC48H93NO6
Molecular Weight780.27 g/mol
Exact Mass779.70
IUPAC Name2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
SMILESCCCCCCCCC(=O)OCC(C)(C)CCCCCC(CCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C48H93NO6/c1-8-11-14-17-20-28-37-46(51)54-42-48(4,5)39-30-23-27-35-44(55-47(52)38-31-40-49(6)7)34-26-21-22-29-36-45(50)53-41-43(32-24-18-15-12-9-2)33-25-19-16-13-10-3/h43-44H,8-42H2,1-7H3
InChIKeyXIIVNZZVHKQTLH-UHFFFAOYSA-N
XLogP13.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.27
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate with MolForge

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Related Compounds

2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
CID 176756142
bis(2-heptylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2,14,14-tetramethylpentadecanedioate
CID 169321460
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
dinonyl 8-[4-(dimethylamino)butanoyloxy]-3,3,13,13-tetramethylpentadecanedioate
CID 169321287
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377

Frequently Asked Questions

What is the IUPAC name of 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate?
The IUPAC name of 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate (CID 176756084) is 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate.
What is the SMILES notation for 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate?
The canonical SMILES for 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate is CCCCCCCCC(=O)OCC(C)(C)CCCCCC(CCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate?
The InChIKey is XIIVNZZVHKQTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO6/c1-8-11-14-17-20-28-37-46(51)54-42-48(4,5)39-30-23-27-35-44(55-47(52)38-31-40-49(6)7)34-26-21-22-29-36-45(50)53-41-43(32-24-18-15-12-9-2)33-25-19-16-13-10-3/h43-44H,8-42H2,1-7H3.
What are the key properties of 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate?
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate has a molecular weight of 780.27 g/mol, XLogP of 13.73, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate is sourced from PubChem (CID 176756084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).