tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate

C18H29IO4 — CID 16757116

IUPACtert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate
SMILESC/C(I)=C/[C@H](C)[C@@H](/C=C(\C)C/C=C/CO)OC(=O)OC(C)(C)C
InChIInChI=1S/C18H29IO4/c1-13(9-7-8-10-20)11-16(14(2)12-15(3)19)22-17(21)23-18(4,5)6/h7-8,11-12,14,16,20H,9-10H2,1-6H3/b8-7+,13-11+,15-12-/t14-,16+/m0/s1
InChIKeyXBSIELPZNYVTPX-FNAOBTMFSA-N
MW436.33 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate

tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate (PubChem CID 16757116) has the molecular formula C18H29IO4 and a molecular weight of 436.33 g/mol. Its IUPAC name is tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate
PubChem CID16757116
Molecular FormulaC18H29IO4
Molecular Weight436.33 g/mol
Exact Mass436.11
IUPAC Nametert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate
SMILESC/C(I)=C/[C@H](C)[C@@H](/C=C(\C)C/C=C/CO)OC(=O)OC(C)(C)C
InChIInChI=1S/C18H29IO4/c1-13(9-7-8-10-20)11-16(14(2)12-15(3)19)22-17(21)23-18(4,5)6/h7-8,11-12,14,16,20H,9-10H2,1-6H3/b8-7+,13-11+,15-12-/t14-,16+/m0/s1
InChIKeyXBSIELPZNYVTPX-FNAOBTMFSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate with MolForge

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Related Compounds

(2E,5E,7S,8E)-5,7-dimethyldeca-2,5,8-trien-1-ol
CID 102272672
(2Z,5E)-6-iodo-5-methylhexa-2,5-dien-1-ol
CID 102203445
tert-butyl [(E)-4-methylpent-2-enyl] carbonate
CID 101385228
tert-butyl (E)-2-amino-5-hydroxypent-3-enoate
CID 174246993
tert-butyl 3-methylpentan-2-yl carbonate
CID 129191727
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
tert-butyl pentan-3-yl carbonate
CID 88907075
1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl formate
CID 19964872
[(Z,2S,3S,4S,5S)-3,4,5-triacetyloxy-8-hydroxyoct-6-en-2-yl] acetate
CID 25259225
tert-butyl iodooxymethyl carbonate
CID 118480207
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
[3-[[3-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl] tert-butyl carbonate
CID 102240600

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate?
The IUPAC name of tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate (CID 16757116) is tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate.
What is the SMILES notation for tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate?
The canonical SMILES for tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate is C/C(I)=C/[C@H](C)[C@@H](/C=C(\C)C/C=C/CO)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate?
The InChIKey is XBSIELPZNYVTPX-FNAOBTMFSA-N. The full InChI is InChI=1S/C18H29IO4/c1-13(9-7-8-10-20)11-16(14(2)12-15(3)19)22-17(21)23-18(4,5)6/h7-8,11-12,14,16,20H,9-10H2,1-6H3/b8-7+,13-11+,15-12-/t14-,16+/m0/s1.
What are the key properties of tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate?
tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate has a molecular weight of 436.33 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2Z,4S,5S,6E,9E)-11-hydroxy-2-iodo-4,7-dimethylundeca-2,6,9-trien-5-yl] carbonate is sourced from PubChem (CID 16757116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).