(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate

C8H12FIO2 — CID 148964412

IUPAC(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate
SMILESC=C(C)C(F)(I)CCOC(C)=O
InChIInChI=1S/C8H12FIO2/c1-6(2)8(9,10)4-5-12-7(3)11/h1,4-5H2,2-3H3
InChIKeyPSLHKJCMPUGQJA-UHFFFAOYSA-N
MW286.08 g/mol
LogP2.62
Rot. Bonds4

About (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate

(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate (PubChem CID 148964412) has the molecular formula C8H12FIO2 and a molecular weight of 286.08 g/mol. Its IUPAC name is (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate.

Molecular Properties

Compound Name(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate
PubChem CID148964412
Molecular FormulaC8H12FIO2
Molecular Weight286.08 g/mol
Exact Mass285.99
IUPAC Name(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate
SMILESC=C(C)C(F)(I)CCOC(C)=O
InChIInChI=1S/C8H12FIO2/c1-6(2)8(9,10)4-5-12-7(3)11/h1,4-5H2,2-3H3
InChIKeyPSLHKJCMPUGQJA-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trichloropropyl acetate
CID 14970937
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
(8-acetyloxy-4,4,6,6-tetrafluorooctyl) acetate
CID 118257803
(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
1,1,1-trifluoro-3-prop-1-en-2-yloxypropane
CID 162573661
(3,7-dibromo-3,7-dimethyloctyl) acetate
CID 121010948
(3-acetyloxy-2,2-difluoropropyl) acetate
CID 59792531
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
acetic acid;(3-methoxy-3-methylbutyl) acetate
CID 162329695
2-(2-prop-1-en-2-yloxyethoxy)ethyl acetate
CID 161380709
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
CID 174660202
11-acetyloxyundecyl acetate
CID 87784419

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate?
The IUPAC name of (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate (CID 148964412) is (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate.
What is the SMILES notation for (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate?
The canonical SMILES for (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate is C=C(C)C(F)(I)CCOC(C)=O.
What is the InChIKey of (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate?
The InChIKey is PSLHKJCMPUGQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FIO2/c1-6(2)8(9,10)4-5-12-7(3)11/h1,4-5H2,2-3H3.
What are the key properties of (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate?
(3-fluoro-3-iodo-4-methylpent-4-enyl) acetate has a molecular weight of 286.08 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-3-iodo-4-methylpent-4-enyl) acetate is sourced from PubChem (CID 148964412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).