4-heptylcyclohexa-1,5-diene-1-carbonitrile

C14H21N — CID 90815913

IUPAC4-heptylcyclohexa-1,5-diene-1-carbonitrile
SMILESCCCCCCCC1C=CC(C#N)=CC1
InChIInChI=1S/C14H21N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8,10-11,13H,2-7,9H2,1H3
InChIKeyWBEPOXYZDTXOCI-UHFFFAOYSA-N
MW203.33 g/mol
LogP4.37
Rot. Bonds6

About 4-heptylcyclohexa-1,5-diene-1-carbonitrile

4-heptylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 90815913) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 4-heptylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-heptylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID90815913
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name4-heptylcyclohexa-1,5-diene-1-carbonitrile
SMILESCCCCCCCC1C=CC(C#N)=CC1
InChIInChI=1S/C14H21N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8,10-11,13H,2-7,9H2,1H3
InChIKeyWBEPOXYZDTXOCI-UHFFFAOYSA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 19005384
3-decylcyclobutene
CID 174421846
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
5-butyl-2-methylcyclohexa-1,3-diene
CID 12596747
4-aminocyclohexa-1,5-diene-1-carbonitrile
CID 91284894
1-bromo-4-(4-hexylcyclohexa-1,5-dien-1-yl)benzene
CID 19005410
4-(4-chlorocyclohexa-2,4-dien-1-yl)butyl-diethyl-methylazanium;hexane
CID 145093400
4-[(E)-2-acetylhept-1-enyl]cyclohexa-1,5-diene-1-carbonitrile;ethane;4-methyl-5-pentyloxolan-2-one
CID 145480810
3-hexyl-2,3-dihydropyran-6-one
CID 134890393
6-pentyl-2-propylcyclohexa-1,3-diene
CID 144896807
(3S)-3-nonylcyclopentene
CID 90814175
4-(4-octylcyclohexen-1-yl)benzonitrile
CID 70571980

Frequently Asked Questions

What is the IUPAC name of 4-heptylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-heptylcyclohexa-1,5-diene-1-carbonitrile (CID 90815913) is 4-heptylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-heptylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-heptylcyclohexa-1,5-diene-1-carbonitrile is CCCCCCCC1C=CC(C#N)=CC1.
What is the InChIKey of 4-heptylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is WBEPOXYZDTXOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8,10-11,13H,2-7,9H2,1H3.
What are the key properties of 4-heptylcyclohexa-1,5-diene-1-carbonitrile?
4-heptylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 203.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 90815913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).