2-heptyl-3-iodo-4-methyl-2H-furan-5-one

C12H19IO2 — CID 11659789

IUPAC2-heptyl-3-iodo-4-methyl-2H-furan-5-one
SMILESCCCCCCCC1OC(=O)C(C)=C1I
InChIInChI=1S/C12H19IO2/c1-3-4-5-6-7-8-10-11(13)9(2)12(14)15-10/h10H,3-8H2,1-2H3
InChIKeyRGYXUMQXRDDNIY-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.98
Rot. Bonds6

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

2-heptyl-3-iodo-4-methyl-2H-furan-5-one (PubChem CID 11659789) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-heptyl-3-iodo-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-heptyl-3-iodo-4-methyl-2H-furan-5-one
PubChem CID11659789
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name2-heptyl-3-iodo-4-methyl-2H-furan-5-one
SMILESCCCCCCCC1OC(=O)C(C)=C1I
InChIInChI=1S/C12H19IO2/c1-3-4-5-6-7-8-10-11(13)9(2)12(14)15-10/h10H,3-8H2,1-2H3
InChIKeyRGYXUMQXRDDNIY-UHFFFAOYSA-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

Dihydrobovolide, (+-)-
CID 13192443
Seiridin
CID 190634
4-methyl-2-tridecyl-2H-furan-5-one
CID 118708713
Pestalolide
CID 57342266
3-[(5R)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 190635
(2S)-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one
CID 11737209
3-[(5S)-5-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 162850357
(8aS)-3-methyl-4,5,6,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44566803
Capensifuranone
CID 21673749
Pestalolide C
CID 146682476
3-[(6S)-6-hydroxyheptyl]-4-methyl-2H-furan-5-one
CID 163069773
2-butyl-3,4-dimethyl-2H-furan-5-one
CID 67873447

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3-iodo-4-methyl-2H-furan-5-one?
The IUPAC name of 2-heptyl-3-iodo-4-methyl-2H-furan-5-one (CID 11659789) is 2-heptyl-3-iodo-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-heptyl-3-iodo-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-heptyl-3-iodo-4-methyl-2H-furan-5-one is CCCCCCCC1OC(=O)C(C)=C1I.
What is the InChIKey of 2-heptyl-3-iodo-4-methyl-2H-furan-5-one?
The InChIKey is RGYXUMQXRDDNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO2/c1-3-4-5-6-7-8-10-11(13)9(2)12(14)15-10/h10H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-3-iodo-4-methyl-2H-furan-5-one?
2-heptyl-3-iodo-4-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 2-heptyl-3-iodo-4-methyl-2H-furan-5-one is sourced from PubChem (CID 11659789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).