tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate

C25H47NO3 — CID 58517092

IUPACtert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H47NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23(21(2)3)26-24(28)29-25(4,5)6/h19-21,23H,7-18H2,1-6H3,(H,26,28)/b20-19+/t23-/m0/s1
InChIKeyLFOFNKGSCALIDU-DRBGZVQYSA-N
MW409.66 g/mol
LogP7.36
Rot. Bonds16

About tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate

tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate (PubChem CID 58517092) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
PubChem CID58517092
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Nametert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
SMILESCCCCCCCCCCCCC/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C25H47NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23(21(2)3)26-24(28)29-25(4,5)6/h19-21,23H,7-18H2,1-6H3,(H,26,28)/b20-19+/t23-/m0/s1
InChIKeyLFOFNKGSCALIDU-DRBGZVQYSA-N
XLogP7.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
CID 159462683
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
(E,2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoic acid
CID 135804705
methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
CID 10613136
methyl (E,2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)undec-4-enoate
CID 101167968
tert-butyl N-methylcarbamate;(Z)-hexadec-8-ene
CID 176669874
tert-butyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undec-4-enoate
CID 10665908
tert-butyl dec-2-enoate
CID 71411738
tert-butyl N-[(E)-2-methylidenedec-3-enyl]carbamate
CID 135045437
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
tert-butyl N-[(E,2R)-1-hydroxyundec-5-en-2-yl]carbamate
CID 101033038
ethyl 2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]octanoate
CID 175521717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate (CID 58517092) is tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate is CCCCCCCCCCCCC/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?
The InChIKey is LFOFNKGSCALIDU-DRBGZVQYSA-N. The full InChI is InChI=1S/C25H47NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23(21(2)3)26-24(28)29-25(4,5)6/h19-21,23H,7-18H2,1-6H3,(H,26,28)/b20-19+/t23-/m0/s1.
What are the key properties of tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate has a molecular weight of 409.66 g/mol, XLogP of 7.36, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate is sourced from PubChem (CID 58517092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).