heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate

C39H76N2O5 — CID 167418884

IUPACheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
SMILESCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCC(=O)N(C)C
InChIInChI=1S/C39H76N2O5/c1-6-9-12-19-25-35-45-38(43)30-21-15-13-17-23-32-41(34-26-29-37(42)40(4)5)33-24-18-14-16-22-31-39(44)46-36(27-11-8-3)28-20-10-7-2/h36H,6-35H2,1-5H3
InChIKeyIQXRXULRDOJBQN-UHFFFAOYSA-N
MW653.05 g/mol
LogP10.03
Rot. Bonds34

About heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate

heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate (PubChem CID 167418884) has the molecular formula C39H76N2O5 and a molecular weight of 653.05 g/mol. Its IUPAC name is heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate.

Molecular Properties

Compound Nameheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
PubChem CID167418884
Molecular FormulaC39H76N2O5
Molecular Weight653.05 g/mol
Exact Mass652.58
IUPAC Nameheptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
SMILESCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCC(=O)N(C)C
InChIInChI=1S/C39H76N2O5/c1-6-9-12-19-25-35-45-38(43)30-21-15-13-17-23-32-41(34-26-29-37(42)40(4)5)33-24-18-14-16-22-31-39(44)46-36(27-11-8-3)28-20-10-7-2/h36H,6-35H2,1-5H3
InChIKeyIQXRXULRDOJBQN-UHFFFAOYSA-N
XLogP10.03
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate 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

heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptadecan-9-yl 8-[3-aminopropyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 135329660
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075

Frequently Asked Questions

What is the IUPAC name of heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate?
The IUPAC name of heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate (CID 167418884) is heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate.
What is the SMILES notation for heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate?
The canonical SMILES for heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate is CCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCC)CCCCC)CCCC(=O)N(C)C.
What is the InChIKey of heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate?
The InChIKey is IQXRXULRDOJBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N2O5/c1-6-9-12-19-25-35-45-38(43)30-21-15-13-17-23-32-41(34-26-29-37(42)40(4)5)33-24-18-14-16-22-31-39(44)46-36(27-11-8-3)28-20-10-7-2/h36H,6-35H2,1-5H3.
What are the key properties of heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate?
heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate has a molecular weight of 653.05 g/mol, XLogP of 10.03, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate is sourced from PubChem (CID 167418884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).