2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate

C45H87NO5 — CID 176602340

IUPAC2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCC1(CCCCN(CCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)CC1
InChIInChI=1S/C45H87NO5/c1-4-7-10-13-14-20-27-40-50-44(49)31-33-45(34-35-45)32-24-26-37-46(38-39-47)36-25-19-15-18-23-30-43(48)51-41-42(28-21-16-11-8-5-2)29-22-17-12-9-6-3/h42,47H,4-41H2,1-3H3
InChIKeyFNQHRMRHHXGOOI-UHFFFAOYSA-N
MW722.19 g/mol
LogP12.53
Rot. Bonds40

About 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate

2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate (PubChem CID 176602340) has the molecular formula C45H87NO5 and a molecular weight of 722.19 g/mol. Its IUPAC name is 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate.

Molecular Properties

Compound Name2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate
PubChem CID176602340
Molecular FormulaC45H87NO5
Molecular Weight722.19 g/mol
Exact Mass721.66
IUPAC Name2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCC1(CCCCN(CCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)CC1
InChIInChI=1S/C45H87NO5/c1-4-7-10-13-14-20-27-40-50-44(49)31-33-45(34-35-45)32-24-26-37-46(38-39-47)36-25-19-15-18-23-30-43(48)51-41-42(28-21-16-11-8-5-2)29-22-17-12-9-6-3/h42,47H,4-41H2,1-3H3
InChIKeyFNQHRMRHHXGOOI-UHFFFAOYSA-N
XLogP12.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.19
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-heptylnonyl 8-[2-hydroxyethyl-[5-[1-(2-nonoxy-2-oxoethyl)cyclopropyl]pentyl]amino]octanoate
CID 176602335
2-heptylnonyl 8-[4-hydroxybutyl-[3-[1-(4-nonoxy-4-oxobutyl)cyclopropyl]propyl]amino]octanoate
CID 176602805
nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
CID 176602594
nonyl 8-[2-[1-(5-heptadecan-9-yloxy-5-oxopentyl)cyclopropyl]ethyl-(2-hydroxyethyl)amino]octanoate
CID 176602660
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
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
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655

Frequently Asked Questions

What is the IUPAC name of 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate?
The IUPAC name of 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate (CID 176602340) is 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate.
What is the SMILES notation for 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate?
The canonical SMILES for 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate is CCCCCCCCCOC(=O)CCC1(CCCCN(CCO)CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)CC1.
What is the InChIKey of 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate?
The InChIKey is FNQHRMRHHXGOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87NO5/c1-4-7-10-13-14-20-27-40-50-44(49)31-33-45(34-35-45)32-24-26-37-46(38-39-47)36-25-19-15-18-23-30-43(48)51-41-42(28-21-16-11-8-5-2)29-22-17-12-9-6-3/h42,47H,4-41H2,1-3H3.
What are the key properties of 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate?
2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate has a molecular weight of 722.19 g/mol, XLogP of 12.53, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylnonyl 8-[2-hydroxyethyl-[4-[1-(3-nonoxy-3-oxopropyl)cyclopropyl]butyl]amino]octanoate is sourced from PubChem (CID 176602340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).