[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate

C24H45NO4 — CID 142498904

IUPAC[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
SMILESCC/C=C\COC(=O)CCCN(CCCCCCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO4/c1-6-8-10-11-12-13-14-18-25(21-23(27)29-24(3,4)5)19-16-17-22(26)28-20-15-9-7-2/h9,15H,6-8,10-14,16-21H2,1-5H3/b15-9-
InChIKeyHOYRJUPRYOYIPB-DHDCSXOGSA-N
MW411.63 g/mol
LogP5.67
Rot. Bonds17

About [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate

[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate (PubChem CID 142498904) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate.

Molecular Properties

Compound Name[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
PubChem CID142498904
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
SMILESCC/C=C\COC(=O)CCCN(CCCCCCCCC)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H45NO4/c1-6-8-10-11-12-13-14-18-25(21-23(27)29-24(3,4)5)19-16-17-22(26)28-20-15-9-7-2/h9,15H,6-8,10-14,16-21H2,1-5H3/b15-9-
InChIKeyHOYRJUPRYOYIPB-DHDCSXOGSA-N
XLogP5.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

pentyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate
CID 129286608
3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]propyl hexanoate
CID 129286483
tert-butyl 2-[propyl(undecyl)amino]acetate
CID 146733581
[(Z)-pent-2-enyl] pentanoate
CID 5367937
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
tert-butyl 2-[butyl(2-hydroxyethyl)amino]acetate
CID 60689457
tert-butyl 2-[2-[bis[(Z)-non-3-enyl]amino]ethyl-[(Z)-non-3-enyl]amino]acetate
CID 142498872
[(E)-non-2-enyl] 9-[3-aminopropyl-[9-[(E)-non-2-enoxy]-9-oxononyl]amino]nonanoate
CID 155383377
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-propylamino]ethyl-propylamino]acetate;pentan-1-amine;propane
CID 145080962
[(Z)-non-2-enyl] 8-[2-methoxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate
CID 170227784
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056
tert-butyl octacosanoate
CID 174872722

Frequently Asked Questions

What is the IUPAC name of [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
The IUPAC name of [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate (CID 142498904) is [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate.
What is the SMILES notation for [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
The canonical SMILES for [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate is CC/C=C\COC(=O)CCCN(CCCCCCCCC)CC(=O)OC(C)(C)C.
What is the InChIKey of [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
The InChIKey is HOYRJUPRYOYIPB-DHDCSXOGSA-N. The full InChI is InChI=1S/C24H45NO4/c1-6-8-10-11-12-13-14-18-25(21-23(27)29-24(3,4)5)19-16-17-22(26)28-20-15-9-7-2/h9,15H,6-8,10-14,16-21H2,1-5H3/b15-9-.
What are the key properties of [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate?
[(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate has a molecular weight of 411.63 g/mol, XLogP of 5.67, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-pent-2-enyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-nonylamino]butanoate is sourced from PubChem (CID 142498904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).