8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid

C52H103NO5 — CID 174997394

IUPAC8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid
SMILESCCCCCCCCC(CCCCCC)CC(CCCCCCC(=O)O)(CC(CCCCCC)CCCCCCCC)N(CCCCO)CCCCCCCC(=O)O
InChIInChI=1S/C52H103NO5/c1-5-9-13-17-20-28-38-48(36-26-15-11-7-3)46-52(42-32-24-23-31-41-51(57)58,47-49(37-27-16-12-8-4)39-29-21-18-14-10-6-2)53(44-34-35-45-54)43-33-25-19-22-30-40-50(55)56/h48-49,54H,5-47H2,1-4H3,(H,55,56)(H,57,58)
InChIKeyQCHMAIDEWYGHQV-UHFFFAOYSA-N
MW822.40 g/mol
LogP16.10
Rot. Bonds48

About 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid

8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid (PubChem CID 174997394) has the molecular formula C52H103NO5 and a molecular weight of 822.40 g/mol. Its IUPAC name is 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid.

Molecular Properties

Compound Name8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid
PubChem CID174997394
Molecular FormulaC52H103NO5
Molecular Weight822.40 g/mol
Exact Mass821.78
IUPAC Name8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid
SMILESCCCCCCCCC(CCCCCC)CC(CCCCCCC(=O)O)(CC(CCCCCC)CCCCCCCC)N(CCCCO)CCCCCCCC(=O)O
InChIInChI=1S/C52H103NO5/c1-5-9-13-17-20-28-38-48(36-26-15-11-7-3)46-52(42-32-24-23-31-41-51(57)58,47-49(37-27-16-12-8-4)39-29-21-18-14-10-6-2)53(44-34-35-45-54)43-33-25-19-22-30-40-50(55)56/h48-49,54H,5-47H2,1-4H3,(H,55,56)(H,57,58)
InChIKeyQCHMAIDEWYGHQV-UHFFFAOYSA-N
XLogP16.10
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.40
LogP ≤ 516.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
2-iodo-2-(2-propylheptyl)heptanedioic acid
CID 87578867
bis(heptanoic acid);hexane-1,5-diol
CID 87588031
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689

Frequently Asked Questions

What is the IUPAC name of 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid?
The IUPAC name of 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid (CID 174997394) is 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid.
What is the SMILES notation for 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid?
The canonical SMILES for 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid is CCCCCCCCC(CCCCCC)CC(CCCCCCC(=O)O)(CC(CCCCCC)CCCCCCCC)N(CCCCO)CCCCCCCC(=O)O.
What is the InChIKey of 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid?
The InChIKey is QCHMAIDEWYGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103NO5/c1-5-9-13-17-20-28-38-48(36-26-15-11-7-3)46-52(42-32-24-23-31-41-51(57)58,47-49(37-27-16-12-8-4)39-29-21-18-14-10-6-2)53(44-34-35-45-54)43-33-25-19-22-30-40-50(55)56/h48-49,54H,5-47H2,1-4H3,(H,55,56)(H,57,58).
What are the key properties of 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid?
8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid has a molecular weight of 822.40 g/mol, XLogP of 16.10, 48 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-carboxyheptyl(4-hydroxybutyl)amino]-10-hexyl-8-(2-hexyldecyl)octadecanoic acid is sourced from PubChem (CID 174997394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).