[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate

C39H65NO3 — CID 130197537

IUPAC[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate
SMILESCCCCCC/C=C\CCC(=O)c1cccc(CCCCCNCCCCCCCC(=O)OC/C=C\CCCCCC)c1
InChIInChI=1S/C39H65NO3/c1-3-5-7-9-11-12-15-21-30-38(41)37-29-26-28-36(35-37)27-20-19-24-33-40-32-23-17-14-16-22-31-39(42)43-34-25-18-13-10-8-6-4-2/h12,15,18,25-26,28-29,35,40H,3-11,13-14,16-17,19-24,27,30-34H2,1-2H3/b15-12-,25-18-
InChIKeyDZAPQBPLWCXLBL-WZPWCSTLSA-N
MW595.95 g/mol
LogP10.89
Rot. Bonds30

About [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate

[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate (PubChem CID 130197537) has the molecular formula C39H65NO3 and a molecular weight of 595.95 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate
PubChem CID130197537
Molecular FormulaC39H65NO3
Molecular Weight595.95 g/mol
Exact Mass595.50
IUPAC Name[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate
SMILESCCCCCC/C=C\CCC(=O)c1cccc(CCCCCNCCCCCCCC(=O)OC/C=C\CCCCCC)c1
InChIInChI=1S/C39H65NO3/c1-3-5-7-9-11-12-15-21-30-38(41)37-29-26-28-36(35-37)27-20-19-24-33-40-32-23-17-14-16-22-31-39(42)43-34-25-18-13-10-8-6-4-2/h12,15,18,25-26,28-29,35,40H,3-11,13-14,16-17,19-24,27,30-34H2,1-2H3/b15-12-,25-18-
InChIKeyDZAPQBPLWCXLBL-WZPWCSTLSA-N
XLogP10.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate with MolForge

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Related Compounds

[(Z)-non-2-enyl] 8-[[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate
CID 118084777
3-octadec-7-enylbenzoic acid
CID 142668812
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
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
1-(3-propylphenyl)heptan-1-one
CID 115812204
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-[[3-[3-[(Z)-non-2-enoxy]-3-oxopropyl]phenyl]methyl]amino]octanoate
CID 130187752
1-(3-ethylphenyl)octan-1-one
CID 115788827
phenacyl octadec-6-enoate
CID 71430261

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate (CID 130197537) is [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate is CCCCCC/C=C\CCC(=O)c1cccc(CCCCCNCCCCCCCC(=O)OC/C=C\CCCCCC)c1.
What is the InChIKey of [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate?
The InChIKey is DZAPQBPLWCXLBL-WZPWCSTLSA-N. The full InChI is InChI=1S/C39H65NO3/c1-3-5-7-9-11-12-15-21-30-38(41)37-29-26-28-36(35-37)27-20-19-24-33-40-32-23-17-14-16-22-31-39(42)43-34-25-18-13-10-8-6-4-2/h12,15,18,25-26,28-29,35,40H,3-11,13-14,16-17,19-24,27,30-34H2,1-2H3/b15-12-,25-18-.
What are the key properties of [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate?
[(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate has a molecular weight of 595.95 g/mol, XLogP of 10.89, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[5-[3-[(Z)-undec-4-enoyl]phenyl]pentylamino]octanoate is sourced from PubChem (CID 130197537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).