(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one

C12H19IO2 — CID 10853249

IUPAC(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one
SMILESCCCCCCCC1=C(I)[C@@H](C)OC1=O
InChIInChI=1S/C12H19IO2/c1-3-4-5-6-7-8-10-11(13)9(2)15-12(10)14/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyKHOUAOKWWRVPHP-SECBINFHSA-N
MW322.19 g/mol
LogP3.98
Rot. Bonds6

About (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one

(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one (PubChem CID 10853249) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one
PubChem CID10853249
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one
SMILESCCCCCCCC1=C(I)[C@@H](C)OC1=O
InChIInChI=1S/C12H19IO2/c1-3-4-5-6-7-8-10-11(13)9(2)15-12(10)14/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyKHOUAOKWWRVPHP-SECBINFHSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hexyl-3-methylmaleic anhydride
CID 11127184
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-propyl-, ethyl ester
CID 86111
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
Dihydrobovolide, (+-)-
CID 13192443
(2R)-4-hexadecyl-2-methyl-2H-furan-5-one
CID 10687323
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3-Methyl-4-tetradecyl-2,5-furandione
CID 11722830
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 21590554
Asperfurandione B
CID 156582108
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
4-hexyl-2H-furan-5-one
CID 11030228

Frequently Asked Questions

What is the IUPAC name of (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one?
The IUPAC name of (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one (CID 10853249) is (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one is CCCCCCCC1=C(I)[C@@H](C)OC1=O.
What is the InChIKey of (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one?
The InChIKey is KHOUAOKWWRVPHP-SECBINFHSA-N. The full InChI is InChI=1S/C12H19IO2/c1-3-4-5-6-7-8-10-11(13)9(2)15-12(10)14/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one?
(2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one has a molecular weight of 322.19 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-heptyl-3-iodo-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10853249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).