1-(2-cycloheptylethyl)-4-hexylcycloheptene

C22H40 — CID 91180129

IUPAC1-(2-cycloheptylethyl)-4-hexylcycloheptene
SMILESCCCCCCC1CC=C(CCC2CCCCCC2)CCC1
InChIInChI=1S/C22H40/c1-2-3-4-7-11-21-14-10-15-22(19-17-21)18-16-20-12-8-5-6-9-13-20/h19-21H,2-18H2,1H3
InChIKeyIBKLIAYIOWZFPX-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.82
Rot. Bonds8

About 1-(2-cycloheptylethyl)-4-hexylcycloheptene

1-(2-cycloheptylethyl)-4-hexylcycloheptene (PubChem CID 91180129) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 1-(2-cycloheptylethyl)-4-hexylcycloheptene.

Molecular Properties

Compound Name1-(2-cycloheptylethyl)-4-hexylcycloheptene
PubChem CID91180129
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name1-(2-cycloheptylethyl)-4-hexylcycloheptene
SMILESCCCCCCC1CC=C(CCC2CCCCCC2)CCC1
InChIInChI=1S/C22H40/c1-2-3-4-7-11-21-14-10-15-22(19-17-21)18-16-20-12-8-5-6-9-13-20/h19-21H,2-18H2,1H3
InChIKeyIBKLIAYIOWZFPX-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
4-[4-(4-heptylcyclohexyl)butyl]-1-[6-[6-[4-[4-(4-heptylcyclohexyl)butyl]cyclohexen-1-yl]hexoxy]hexyl]cyclohexene
CID 139803872
azane;heptylcyclohexane
CID 121434222
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803814
1-[2-[4-[2-(4-decylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-fluorobenzene
CID 19988202
1-[2-(4-decylcyclohexen-1-yl)ethyl]-4-fluorobenzene
CID 19987921
6-decylcyclododecan-1-one
CID 21490531
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
2-[2-(4-butylcyclohexen-1-yl)ethyl]-1,3-dioxolane
CID 162745512

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptylethyl)-4-hexylcycloheptene?
The IUPAC name of 1-(2-cycloheptylethyl)-4-hexylcycloheptene (CID 91180129) is 1-(2-cycloheptylethyl)-4-hexylcycloheptene.
What is the SMILES notation for 1-(2-cycloheptylethyl)-4-hexylcycloheptene?
The canonical SMILES for 1-(2-cycloheptylethyl)-4-hexylcycloheptene is CCCCCCC1CC=C(CCC2CCCCCC2)CCC1.
What is the InChIKey of 1-(2-cycloheptylethyl)-4-hexylcycloheptene?
The InChIKey is IBKLIAYIOWZFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-2-3-4-7-11-21-14-10-15-22(19-17-21)18-16-20-12-8-5-6-9-13-20/h19-21H,2-18H2,1H3.
What are the key properties of 1-(2-cycloheptylethyl)-4-hexylcycloheptene?
1-(2-cycloheptylethyl)-4-hexylcycloheptene has a molecular weight of 304.56 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptylethyl)-4-hexylcycloheptene is sourced from PubChem (CID 91180129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).