tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate

C23H39NO7 — CID 134869377

IUPACtert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate
SMILESCCCCC(=O)C/C=C\C(OC(C)=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO7/c1-9-10-12-17(26)13-11-14-19(29-16(2)25)18(15-20(27)30-22(3,4)5)24-21(28)31-23(6,7)8/h11,14,18-19H,9-10,12-13,15H2,1-8H3,(H,24,28)/b14-11-/t18-,19?/m1/s1
InChIKeyJZFMPPYRHQQBAK-PHWCTDKZSA-N
MW441.57 g/mol
LogP4.25
Rot. Bonds11

About tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate

tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate (PubChem CID 134869377) has the molecular formula C23H39NO7 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate.

Molecular Properties

Compound Nametert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate
PubChem CID134869377
Molecular FormulaC23H39NO7
Molecular Weight441.57 g/mol
Exact Mass441.27
IUPAC Nametert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate
SMILESCCCCC(=O)C/C=C\C(OC(C)=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO7/c1-9-10-12-17(26)13-11-14-19(29-16(2)25)18(15-20(27)30-22(3,4)5)24-21(28)31-23(6,7)8/h11,14,18-19H,9-10,12-13,15H2,1-8H3,(H,24,28)/b14-11-/t18-,19?/m1/s1
InChIKeyJZFMPPYRHQQBAK-PHWCTDKZSA-N
XLogP4.25
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
CID 139957374
tert-butyl pentanoate;hydrazine
CID 174371267
[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
(E)-non-2-en-5-one
CID 15142787
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
tert-butyl 6-oxotetradecanoate
CID 134901927
[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
CID 102154207
[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] 2,2-dimethylpropanoate
CID 75213135
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate?
The IUPAC name of tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate (CID 134869377) is tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate.
What is the SMILES notation for tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate?
The canonical SMILES for tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate is CCCCC(=O)C/C=C\C(OC(C)=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate?
The InChIKey is JZFMPPYRHQQBAK-PHWCTDKZSA-N. The full InChI is InChI=1S/C23H39NO7/c1-9-10-12-17(26)13-11-14-19(29-16(2)25)18(15-20(27)30-22(3,4)5)24-21(28)31-23(6,7)8/h11,14,18-19H,9-10,12-13,15H2,1-8H3,(H,24,28)/b14-11-/t18-,19?/m1/s1.
What are the key properties of tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate?
tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate has a molecular weight of 441.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,3R)-4-acetyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxododec-5-enoate is sourced from PubChem (CID 134869377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).