[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate

C16H26INO3 — CID 90184299

IUPAC[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
SMILESC[C@H](CCCCNC(=O)OC1/C=C\CCCCC1)C(=O)I
InChIInChI=1S/C16H26INO3/c1-13(15(17)19)9-7-8-12-18-16(20)21-14-10-5-3-2-4-6-11-14/h5,10,13-14H,2-4,6-9,11-12H2,1H3,(H,18,20)/b10-5-/t13-,14?/m1/s1
InChIKeyMHWZFWRNVGXYFP-QKXADMRZSA-N
MW407.29 g/mol
LogP4.37
Rot. Bonds7

About [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate

[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate (PubChem CID 90184299) has the molecular formula C16H26INO3 and a molecular weight of 407.29 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
PubChem CID90184299
Molecular FormulaC16H26INO3
Molecular Weight407.29 g/mol
Exact Mass407.10
IUPAC Name[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
SMILESC[C@H](CCCCNC(=O)OC1/C=C\CCCCC1)C(=O)I
InChIInChI=1S/C16H26INO3/c1-13(15(17)19)9-7-8-12-18-16(20)21-14-10-5-3-2-4-6-11-14/h5,10,13-14H,2-4,6-9,11-12H2,1H3,(H,18,20)/b10-5-/t13-,14?/m1/s1
InChIKeyMHWZFWRNVGXYFP-QKXADMRZSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate (CID 90184299) is [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate is C[C@H](CCCCNC(=O)OC1/C=C\CCCCC1)C(=O)I.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate?
The InChIKey is MHWZFWRNVGXYFP-QKXADMRZSA-N. The full InChI is InChI=1S/C16H26INO3/c1-13(15(17)19)9-7-8-12-18-16(20)21-14-10-5-3-2-4-6-11-14/h5,10,13-14H,2-4,6-9,11-12H2,1H3,(H,18,20)/b10-5-/t13-,14?/m1/s1.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate?
[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate has a molecular weight of 407.29 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate is sourced from PubChem (CID 90184299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).