bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene

C24H28F2O4 — CID 159943231

IUPACbis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene
SMILESC.C=C(C)Cc1ccccc1.CC1(Cc2ccccc2)CC1(F)F.O=C=O.O=C=O
InChIInChI=1S/C11H12F2.C10H12.2CO2.CH4/c1-10(8-11(10,12)13)7-9-5-3-2-4-6-9;1-9(2)8-10-6-4-3-5-7-10;2*2-1-3;/h2-6H,7-8H2,1H3;3-7H,1,8H2,2H3;;;1H4
InChIKeyOBDTXBQXVCCIRT-UHFFFAOYSA-N
MW418.48 g/mol
LogP5.55
Rot. Bonds4

About bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene

bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene (PubChem CID 159943231) has the molecular formula C24H28F2O4 and a molecular weight of 418.48 g/mol. Its IUPAC name is bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene.

Molecular Properties

Compound Namebis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene
PubChem CID159943231
Molecular FormulaC24H28F2O4
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Namebis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene
SMILESC.C=C(C)Cc1ccccc1.CC1(Cc2ccccc2)CC1(F)F.O=C=O.O=C=O
InChIInChI=1S/C11H12F2.C10H12.2CO2.CH4/c1-10(8-11(10,12)13)7-9-5-3-2-4-6-9;1-9(2)8-10-6-4-3-5-7-10;2*2-1-3;/h2-6H,7-8H2,1H3;3-7H,1,8H2,2H3;;;1H4
InChIKeyOBDTXBQXVCCIRT-UHFFFAOYSA-N
XLogP5.55
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928120
1-fluoro-4-(2-methylprop-2-enyl)benzene
CID 10954713
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
1,1-difluorocyclopropane;2-phenylacetic acid
CID 165403189
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
benzene;1-phenylpropan-2-one
CID 21430852
3-benzyl-5,5-difluoro-3-methyl-1,4,2-dioxazolidine
CID 166468732
carbon dioxide;methyl 2-phenylacetate
CID 159198536
3-benzylbuta-1,3-dien-1-one
CID 142401977
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
4-benzyl-4-fluoropiperidine;ethane
CID 154662481

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene?
The IUPAC name of bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene (CID 159943231) is bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene.
What is the SMILES notation for bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene?
The canonical SMILES for bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene is C.C=C(C)Cc1ccccc1.CC1(Cc2ccccc2)CC1(F)F.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene?
The InChIKey is OBDTXBQXVCCIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2.C10H12.2CO2.CH4/c1-10(8-11(10,12)13)7-9-5-3-2-4-6-9;1-9(2)8-10-6-4-3-5-7-10;2*2-1-3;/h2-6H,7-8H2,1H3;3-7H,1,8H2,2H3;;;1H4.
What are the key properties of bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene?
bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene has a molecular weight of 418.48 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);(2,2-difluoro-1-methylcyclopropyl)methylbenzene;methane;2-methylprop-2-enylbenzene is sourced from PubChem (CID 159943231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).