tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate

C15H26INO2 — CID 58297737

IUPACtert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate
SMILESCC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)/C=C/I
InChIInChI=1S/C15H26INO2/c1-7-8-11(2)13(12(3)9-10-16)17-14(18)19-15(4,5)6/h8-10,12-13H,7H2,1-6H3,(H,17,18)/b10-9+,11-8+/t12-,13+/m0/s1
InChIKeyVWLHQSCCKRZFMB-DNPRBABZSA-N
MW379.28 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate

tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate (PubChem CID 58297737) has the molecular formula C15H26INO2 and a molecular weight of 379.28 g/mol. Its IUPAC name is tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate
PubChem CID58297737
Molecular FormulaC15H26INO2
Molecular Weight379.28 g/mol
Exact Mass379.10
IUPAC Nametert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate
SMILESCC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)/C=C/I
InChIInChI=1S/C15H26INO2/c1-7-8-11(2)13(12(3)9-10-16)17-14(18)19-15(4,5)6/h8-10,12-13H,7H2,1-6H3,(H,17,18)/b10-9+,11-8+/t12-,13+/m0/s1
InChIKeyVWLHQSCCKRZFMB-DNPRBABZSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 58418547
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256
(E)-2-[(2-methylpropan-2-yl)oxy]pent-2-ene
CID 143560421
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
CID 58186857
CID 58186857
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate (CID 58297737) is tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate is CC/C=C(\C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)/C=C/I.
What is the InChIKey of tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate?
The InChIKey is VWLHQSCCKRZFMB-DNPRBABZSA-N. The full InChI is InChI=1S/C15H26INO2/c1-7-8-11(2)13(12(3)9-10-16)17-14(18)19-15(4,5)6/h8-10,12-13H,7H2,1-6H3,(H,17,18)/b10-9+,11-8+/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate?
tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate has a molecular weight of 379.28 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate is sourced from PubChem (CID 58297737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).