(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate

C11H16INO3 — CID 90091529

IUPAC(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate
SMILESCCCCNC(=O)OCCC(=O)CC#CI
InChIInChI=1S/C11H16INO3/c1-2-3-8-13-11(15)16-9-6-10(14)5-4-7-12/h2-3,5-6,8-9H2,1H3,(H,13,15)
InChIKeyQMXNNDXOMLDUET-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.26
Rot. Bonds7

About (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate

(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate (PubChem CID 90091529) has the molecular formula C11H16INO3 and a molecular weight of 337.16 g/mol. Its IUPAC name is (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate.

Molecular Properties

Compound Name(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate
PubChem CID90091529
Molecular FormulaC11H16INO3
Molecular Weight337.16 g/mol
Exact Mass337.02
IUPAC Name(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate
SMILESCCCCNC(=O)OCCC(=O)CC#CI
InChIInChI=1S/C11H16INO3/c1-2-3-8-13-11(15)16-9-6-10(14)5-4-7-12/h2-3,5-6,8-9H2,1H3,(H,13,15)
InChIKeyQMXNNDXOMLDUET-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-butylcarbamate;molecular hydrogen
CID 142164887
2-(propylamino)ethyl N-butylcarbamate
CID 79338122
2-trimethylsilylethyl N-butylcarbamate
CID 102394632
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-[3-(ethylamino)propylcarbamoyloxy]ethyl N-butylcarbamate
CID 58912391
aminomethyl N-butylcarbamate
CID 139491046
butyl 4-iodobut-3-ynoate
CID 175007335
azane;octyl N-octylcarbamate
CID 175531380

Frequently Asked Questions

What is the IUPAC name of (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate?
The IUPAC name of (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate (CID 90091529) is (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate.
What is the SMILES notation for (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate?
The canonical SMILES for (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate is CCCCNC(=O)OCCC(=O)CC#CI.
What is the InChIKey of (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate?
The InChIKey is QMXNNDXOMLDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO3/c1-2-3-8-13-11(15)16-9-6-10(14)5-4-7-12/h2-3,5-6,8-9H2,1H3,(H,13,15).
What are the key properties of (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate?
(6-iodo-3-oxohex-5-ynyl) N-butylcarbamate has a molecular weight of 337.16 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-3-oxohex-5-ynyl) N-butylcarbamate is sourced from PubChem (CID 90091529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).