7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid

C40H79NO4 — CID 160922917

IUPAC7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC)COC(=O)C(CCCCN(CCCC)CCCC)CC(=O)O
InChIInChI=1S/C40H79NO4/c1-5-9-13-15-17-18-19-20-21-22-24-26-30-37(29-25-23-16-14-10-6-2)36-45-40(44)38(35-39(42)43)31-27-28-34-41(32-11-7-3)33-12-8-4/h37-38H,5-36H2,1-4H3,(H,42,43)
InChIKeyPJRIOEXWZXBBQN-UHFFFAOYSA-N
MW638.08 g/mol
LogP12.15
Rot. Bonds36

About 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid

7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid (PubChem CID 160922917) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid.

Molecular Properties

Compound Name7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid
PubChem CID160922917
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC Name7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC)COC(=O)C(CCCCN(CCCC)CCCC)CC(=O)O
InChIInChI=1S/C40H79NO4/c1-5-9-13-15-17-18-19-20-21-22-24-26-30-37(29-25-23-16-14-10-6-2)36-45-40(44)38(35-39(42)43)31-27-28-34-41(32-11-7-3)33-12-8-4/h37-38H,5-36H2,1-4H3,(H,42,43)
InChIKeyPJRIOEXWZXBBQN-UHFFFAOYSA-N
XLogP12.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
6-[6-(2-hexyldecoxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 155599657
4-[4-(2-hexyldecoxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate
CID 166805439
12-[12-(2-hexyldecoxy)dodecyl-(4-hydroxybutyl)amino]dodecyl 2-hexyldecanoate
CID 170760608
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131

Frequently Asked Questions

What is the IUPAC name of 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid?
The IUPAC name of 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid (CID 160922917) is 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid.
What is the SMILES notation for 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid?
The canonical SMILES for 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid is CCCCCCCCCCCCCCC(CCCCCCCC)COC(=O)C(CCCCN(CCCC)CCCC)CC(=O)O.
What is the InChIKey of 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid?
The InChIKey is PJRIOEXWZXBBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO4/c1-5-9-13-15-17-18-19-20-21-22-24-26-30-37(29-25-23-16-14-10-6-2)36-45-40(44)38(35-39(42)43)31-27-28-34-41(32-11-7-3)33-12-8-4/h37-38H,5-36H2,1-4H3,(H,42,43).
What are the key properties of 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid?
7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid has a molecular weight of 638.08 g/mol, XLogP of 12.15, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dibutylamino)-3-(2-octylhexadecoxycarbonyl)heptanoic acid is sourced from PubChem (CID 160922917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).