(5R,6S)-5-iodo-6-pentyloxan-2-one

C10H17IO2 — CID 132521395

IUPAC(5R,6S)-5-iodo-6-pentyloxan-2-one
SMILESCCCCC[C@@H]1OC(=O)CC[C@H]1I
InChIInChI=1S/C10H17IO2/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyJLRPLYQGBZJOOJ-BDAKNGLRSA-N
MW296.15 g/mol
LogP3.08
Rot. Bonds4

About (5R,6S)-5-iodo-6-pentyloxan-2-one

(5R,6S)-5-iodo-6-pentyloxan-2-one (PubChem CID 132521395) has the molecular formula C10H17IO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is (5R,6S)-5-iodo-6-pentyloxan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-iodo-6-pentyloxan-2-one
PubChem CID132521395
Molecular FormulaC10H17IO2
Molecular Weight296.15 g/mol
Exact Mass296.03
IUPAC Name(5R,6S)-5-iodo-6-pentyloxan-2-one
SMILESCCCCC[C@@H]1OC(=O)CC[C@H]1I
InChIInChI=1S/C10H17IO2/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyJLRPLYQGBZJOOJ-BDAKNGLRSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-5-methyloxan-2-one
CID 72789677
5-methyl-6-nonyloxan-2-one
CID 177459233
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
5-decyloxolan-2-one;4-methyl-5-pentyloxolan-2-one
CID 164873701
6-methyl-5-pentyloxan-2-one
CID 170782002
(5R)-5-butyloxolan-2-one
CID 7057971
(4S,5R)-5-heptyl-4-hydroxyoxolan-2-one
CID 102399491
butane;(7R,8R)-8-hexyl-7-methyloxocane-2,5-dione
CID 170769406
(4S,5R)-4-(bromomethyl)-5-pentyloxolan-2-one
CID 11402416
5-tridecyloxan-2-one
CID 171636062

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-iodo-6-pentyloxan-2-one?
The IUPAC name of (5R,6S)-5-iodo-6-pentyloxan-2-one (CID 132521395) is (5R,6S)-5-iodo-6-pentyloxan-2-one.
What is the SMILES notation for (5R,6S)-5-iodo-6-pentyloxan-2-one?
The canonical SMILES for (5R,6S)-5-iodo-6-pentyloxan-2-one is CCCCC[C@@H]1OC(=O)CC[C@H]1I.
What is the InChIKey of (5R,6S)-5-iodo-6-pentyloxan-2-one?
The InChIKey is JLRPLYQGBZJOOJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17IO2/c1-2-3-4-5-9-8(11)6-7-10(12)13-9/h8-9H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (5R,6S)-5-iodo-6-pentyloxan-2-one?
(5R,6S)-5-iodo-6-pentyloxan-2-one has a molecular weight of 296.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-iodo-6-pentyloxan-2-one is sourced from PubChem (CID 132521395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).