[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

C37H69NO5 — CID 170227784

IUPAC[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCOC
InChIInChI=1S/C37H69NO5/c1-4-6-8-10-12-20-26-33-42-36(39)28-22-16-14-18-24-30-38(32-35-41-3)31-25-19-15-17-23-29-37(40)43-34-27-21-13-11-9-7-5-2/h20-21,26-27H,4-19,22-25,28-35H2,1-3H3/b26-20-,27-21-
InChIKeyQUGPMYRFWIDRJY-AQPNWFMJSA-N
MW607.96 g/mol
LogP9.76
Rot. Bonds33

About [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate

[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (PubChem CID 170227784) has the molecular formula C37H69NO5 and a molecular weight of 607.96 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
PubChem CID170227784
Molecular FormulaC37H69NO5
Molecular Weight607.96 g/mol
Exact Mass607.52
IUPAC Name[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCOC
InChIInChI=1S/C37H69NO5/c1-4-6-8-10-12-20-26-33-42-36(39)28-22-16-14-18-24-30-38(32-35-41-3)31-25-19-15-17-23-29-37(40)43-34-27-21-13-11-9-7-5-2/h20-21,26-27H,4-19,22-25,28-35H2,1-3H3/b26-20-,27-21-
InChIKeyQUGPMYRFWIDRJY-AQPNWFMJSA-N
XLogP9.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.96
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate with MolForge

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Related Compounds

[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
[(Z)-non-2-enyl] 5-methoxypentanoate
CID 153434938
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl] butanedioate
CID 171586169
2-(didodecylamino)ethyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586175
[(Z)-non-2-enyl] 8-[decyl(methylsulfanylcarbonyl)amino]octanoate
CID 155137405
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate (CID 170227784) is [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is CCCCCC/C=C\COC(=O)CCCCCCCN(CCCCCCCC(=O)OC/C=C\CCCCCC)CCOC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
The InChIKey is QUGPMYRFWIDRJY-AQPNWFMJSA-N. The full InChI is InChI=1S/C37H69NO5/c1-4-6-8-10-12-20-26-33-42-36(39)28-22-16-14-18-24-30-38(32-35-41-3)31-25-19-15-17-23-29-37(40)43-34-27-21-13-11-9-7-5-2/h20-21,26-27H,4-19,22-25,28-35H2,1-3H3/b26-20-,27-21-.
What are the key properties of [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate?
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate has a molecular weight of 607.96 g/mol, XLogP of 9.76, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate is sourced from PubChem (CID 170227784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).