(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene

C21H38 — CID 144601033

IUPAC(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene
SMILESCCCCCC[C@@H]1CCCC(C2/C=C\CCCCC2)CC1
InChIInChI=1S/C21H38/c1-2-3-4-8-12-19-13-11-16-21(18-17-19)20-14-9-6-5-7-10-15-20/h9,14,19-21H,2-8,10-13,15-18H2,1H3/b14-9-/t19-,20?,21?/m1/s1
InChIKeyBWCRCEQGOONVOG-YSZSEOEGSA-N
MW290.54 g/mol
LogP7.29
Rot. Bonds6

About (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene

(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene (PubChem CID 144601033) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene.

Molecular Properties

Compound Name(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene
PubChem CID144601033
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Name(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene
SMILESCCCCCC[C@@H]1CCCC(C2/C=C\CCCCC2)CC1
InChIInChI=1S/C21H38/c1-2-3-4-8-12-19-13-11-16-21(18-17-19)20-14-9-6-5-7-10-15-20/h9,14,19-21H,2-8,10-13,15-18H2,1H3/b14-9-/t19-,20?,21?/m1/s1
InChIKeyBWCRCEQGOONVOG-YSZSEOEGSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 57.29
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

1-cyclohexyl-4-nonylcyclohexane
CID 56627592
3,6-bis(4-pentylcyclohexyl)cyclohexene
CID 123223725
(3R)-3-cyclohexylcycloheptene
CID 72711475
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
azane;heptylcyclohexane
CID 121434222
1-butyl-5-cyclohexylcyclopentadecane
CID 58552501
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene?
The IUPAC name of (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene (CID 144601033) is (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene.
What is the SMILES notation for (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene?
The canonical SMILES for (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene is CCCCCC[C@@H]1CCCC(C2/C=C\CCCCC2)CC1.
What is the InChIKey of (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene?
The InChIKey is BWCRCEQGOONVOG-YSZSEOEGSA-N. The full InChI is InChI=1S/C21H38/c1-2-3-4-8-12-19-13-11-16-21(18-17-19)20-14-9-6-5-7-10-15-20/h9,14,19-21H,2-8,10-13,15-18H2,1H3/b14-9-/t19-,20?,21?/m1/s1.
What are the key properties of (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene?
(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene has a molecular weight of 290.54 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene is sourced from PubChem (CID 144601033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).