1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene

C17H21N — CID 20594569

IUPAC1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(C2CCC(/C=C/CC)CC2)cc1
InChIInChI=1S/C17H21N/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18-2)13-11-16/h4-5,10-15H,3,6-9H2,1H3/b5-4+
InChIKeyOXKREJUCHBKRJI-SNAWJCMRSA-N
MW239.36 g/mol
LogP5.48
Rot. Bonds3

About 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene

1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene (PubChem CID 20594569) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene.

Molecular Properties

Compound Name1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene
PubChem CID20594569
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(C2CCC(/C=C/CC)CC2)cc1
InChIInChI=1S/C17H21N/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18-2)13-11-16/h4-5,10-15H,3,6-9H2,1H3/b5-4+
InChIKeyOXKREJUCHBKRJI-SNAWJCMRSA-N
XLogP5.48
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.36
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-but-1-enylcyclohexyl)-4-methylbenzene
CID 123937808
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 59638896
4-[4-[(Z)-but-1-enyl]cyclohexyl]benzonitrile
CID 67925507
1-fluoro-4-(4-hexa-1,3-dienylcyclohexyl)benzene
CID 54500656
1-[4-(4-but-1-enylcyclohexyl)cyclohexyl]-4-(pent-2-enoxymethyl)benzene
CID 54028564
4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
1-(4-but-1-enylcyclohexyl)-4-[[4-(prop-2-enoxymethyl)phenyl]methoxy]benzene
CID 67676474
4-(4-pent-1-enylcyclohexyl)benzoic acid
CID 54142034
2-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-6-propylnaphthalene
CID 139863895
[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]carbamodithioic acid
CID 22152650
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene?
The IUPAC name of 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene (CID 20594569) is 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene.
What is the SMILES notation for 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene?
The canonical SMILES for 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene is [C-]#[N+]c1ccc(C2CCC(/C=C/CC)CC2)cc1.
What is the InChIKey of 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene?
The InChIKey is OXKREJUCHBKRJI-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H21N/c1-3-4-5-14-6-8-15(9-7-14)16-10-12-17(18-2)13-11-16/h4-5,10-15H,3,6-9H2,1H3/b5-4+.
What are the key properties of 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene?
1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene has a molecular weight of 239.36 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-but-1-enyl]cyclohexyl]-4-isocyanobenzene is sourced from PubChem (CID 20594569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).