N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide

C22H38FNO — CID 163774221

IUPACN-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide
SMILESCC[C@@H](F)/C=C\C(C)CNC(=O)C1=CCC(C)(C)C(CCC(C)C)C1
InChIInChI=1S/C22H38FNO/c1-7-20(23)11-9-17(4)15-24-21(25)18-12-13-22(5,6)19(14-18)10-8-16(2)3/h9,11-12,16-17,19-20H,7-8,10,13-15H2,1-6H3,(H,24,25)/b11-9-/t17?,19?,20-/m1/s1
InChIKeyMJABYYHUKKNRKZ-GGSBTVNPSA-N
MW351.55 g/mol
LogP5.84
Rot. Bonds9

About N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide

N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide (PubChem CID 163774221) has the molecular formula C22H38FNO and a molecular weight of 351.55 g/mol. Its IUPAC name is N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide
PubChem CID163774221
Molecular FormulaC22H38FNO
Molecular Weight351.55 g/mol
Exact Mass351.29
IUPAC NameN-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide
SMILESCC[C@@H](F)/C=C\C(C)CNC(=O)C1=CCC(C)(C)C(CCC(C)C)C1
InChIInChI=1S/C22H38FNO/c1-7-20(23)11-9-17(4)15-24-21(25)18-12-13-22(5,6)19(14-18)10-8-16(2)3/h9,11-12,16-17,19-20H,7-8,10,13-15H2,1-6H3,(H,24,25)/b11-9-/t17?,19?,20-/m1/s1
InChIKeyMJABYYHUKKNRKZ-GGSBTVNPSA-N
XLogP5.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide?
The IUPAC name of N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide (CID 163774221) is N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide.
What is the SMILES notation for N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide?
The canonical SMILES for N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide is CC[C@@H](F)/C=C\C(C)CNC(=O)C1=CCC(C)(C)C(CCC(C)C)C1.
What is the InChIKey of N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide?
The InChIKey is MJABYYHUKKNRKZ-GGSBTVNPSA-N. The full InChI is InChI=1S/C22H38FNO/c1-7-20(23)11-9-17(4)15-24-21(25)18-12-13-22(5,6)19(14-18)10-8-16(2)3/h9,11-12,16-17,19-20H,7-8,10,13-15H2,1-6H3,(H,24,25)/b11-9-/t17?,19?,20-/m1/s1.
What are the key properties of N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide?
N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide has a molecular weight of 351.55 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,5R)-5-fluoro-2-methylhept-3-enyl]-4,4-dimethyl-5-(3-methylbutyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 163774221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).