(2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen

C20H42FNO — CID 177059179

IUPAC(2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen
SMILESC/C=C\C[C@@](F)(CCCCCC)C(N)=O.CC.CC1CCCC1.[H][H]
InChIInChI=1S/C12H22FNO.C6H12.C2H6.H2/c1-3-5-7-8-10-12(13,11(14)15)9-6-4-2;1-6-4-2-3-5-6;1-2;/h4,6H,3,5,7-10H2,1-2H3,(H2,14,15);6H,2-5H2,1H3;1-2H3;1H/b6-4-;;;/t12-;;;/m1.../s1
InChIKeySASFAMVFINGJJU-SXKHKBBOSA-N
MW331.56 g/mol
LogP6.59
Rot. Bonds8

About (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen

(2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen (PubChem CID 177059179) has the molecular formula C20H42FNO and a molecular weight of 331.56 g/mol. Its IUPAC name is (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen
PubChem CID177059179
Molecular FormulaC20H42FNO
Molecular Weight331.56 g/mol
Exact Mass331.33
IUPAC Name(2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen
SMILESC/C=C\C[C@@](F)(CCCCCC)C(N)=O.CC.CC1CCCC1.[H][H]
InChIInChI=1S/C12H22FNO.C6H12.C2H6.H2/c1-3-5-7-8-10-12(13,11(14)15)9-6-4-2;1-6-4-2-3-5-6;1-2;/h4,6H,3,5,7-10H2,1-2H3,(H2,14,15);6H,2-5H2,1H3;1-2H3;1H/b6-4-;;;/t12-;;;/m1.../s1
InChIKeySASFAMVFINGJJU-SXKHKBBOSA-N
XLogP6.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;tris(methylcyclohexane);octane
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butane;bis(hexane);bis(methylcyclopentane)
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2-(cycloheptylamino)-2-methylnonanamide
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2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
2-fluoro-2-propan-2-ylheptanamide
CID 139916526
2-fluoro-2-prop-2-enyloctadecanoic acid
CID 87607806
2,2-dimethyldecanamide
CID 22596903
2,2-dimethylhexadecanamide
CID 23297438
2-icosyl-2-pentyldocosanamide
CID 175538156
(Z)-but-2-ene;ethane;methylcyclopentane;(E)-2-methyldec-3-ene;2-methylprop-1-ene;propane
CID 143699555
ethane;octylcyclopentane;6-oxohexanoic acid
CID 142072660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen?
The IUPAC name of (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen (CID 177059179) is (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen.
What is the SMILES notation for (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen?
The canonical SMILES for (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen is C/C=C\C[C@@](F)(CCCCCC)C(N)=O.CC.CC1CCCC1.[H][H].
What is the InChIKey of (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen?
The InChIKey is SASFAMVFINGJJU-SXKHKBBOSA-N. The full InChI is InChI=1S/C12H22FNO.C6H12.C2H6.H2/c1-3-5-7-8-10-12(13,11(14)15)9-6-4-2;1-6-4-2-3-5-6;1-2;/h4,6H,3,5,7-10H2,1-2H3,(H2,14,15);6H,2-5H2,1H3;1-2H3;1H/b6-4-;;;/t12-;;;/m1.../s1.
What are the key properties of (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen?
(2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen has a molecular weight of 331.56 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-but-2-enyl]-2-fluorooctanamide;ethane;methylcyclopentane;molecular hydrogen is sourced from PubChem (CID 177059179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).