[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate

C32H63NO2 — CID 167102599

IUPAC[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
SMILESCCCCC/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCC)CCN(C)C
InChIInChI=1S/C32H63NO2/c1-5-7-9-11-14-17-21-25-31(28-29-33(3)4)26-22-18-15-13-16-19-23-27-32(34)35-30-24-20-12-10-8-6-2/h20,24,31H,5-19,21-23,25-30H2,1-4H3/b24-20-
InChIKeyQPNYWPZDJUPFPM-GFMRDNFCSA-N
MW493.86 g/mol
LogP9.89
Rot. Bonds27

About [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate

[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate (PubChem CID 167102599) has the molecular formula C32H63NO2 and a molecular weight of 493.86 g/mol. Its IUPAC name is [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate.

Molecular Properties

Compound Name[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
PubChem CID167102599
Molecular FormulaC32H63NO2
Molecular Weight493.86 g/mol
Exact Mass493.49
IUPAC Name[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
SMILESCCCCC/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCC)CCN(C)C
InChIInChI=1S/C32H63NO2/c1-5-7-9-11-14-17-21-25-31(28-29-33(3)4)26-22-18-15-13-16-19-23-27-32(34)35-30-24-20-12-10-8-6-2/h20,24,31H,5-19,21-23,25-30H2,1-4H3/b24-20-
InChIKeyQPNYWPZDJUPFPM-GFMRDNFCSA-N
XLogP9.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
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
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
CID 169098024
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855

Frequently Asked Questions

What is the IUPAC name of [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate?
The IUPAC name of [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate (CID 167102599) is [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate.
What is the SMILES notation for [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate?
The canonical SMILES for [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate is CCCCC/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCC)CCN(C)C.
What is the InChIKey of [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate?
The InChIKey is QPNYWPZDJUPFPM-GFMRDNFCSA-N. The full InChI is InChI=1S/C32H63NO2/c1-5-7-9-11-14-17-21-25-31(28-29-33(3)4)26-22-18-15-13-16-19-23-27-32(34)35-30-24-20-12-10-8-6-2/h20,24,31H,5-19,21-23,25-30H2,1-4H3/b24-20-.
What are the key properties of [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate?
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate has a molecular weight of 493.86 g/mol, XLogP of 9.89, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate is sourced from PubChem (CID 167102599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).