1-chloro-3-octylcycloheptane

C15H29Cl — CID 64508409

IUPAC1-chloro-3-octylcycloheptane
SMILESCCCCCCCCC1CCCCC(Cl)C1
InChIInChI=1S/C15H29Cl/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(16)13-14/h14-15H,2-13H2,1H3
InChIKeyWAIMBZJLXBYPRG-UHFFFAOYSA-N
MW244.85 g/mol
LogP5.92
Rot. Bonds7

About 1-chloro-3-octylcycloheptane

1-chloro-3-octylcycloheptane (PubChem CID 64508409) has the molecular formula C15H29Cl and a molecular weight of 244.85 g/mol. Its IUPAC name is 1-chloro-3-octylcycloheptane.

Molecular Properties

Compound Name1-chloro-3-octylcycloheptane
PubChem CID64508409
Molecular FormulaC15H29Cl
Molecular Weight244.85 g/mol
Exact Mass244.20
IUPAC Name1-chloro-3-octylcycloheptane
SMILESCCCCCCCCC1CCCCC(Cl)C1
InChIInChI=1S/C15H29Cl/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(16)13-14/h14-15H,2-13H2,1H3
InChIKeyWAIMBZJLXBYPRG-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.85
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-diheptylcyclohexane
CID 19973333
1-chloro-3-propylcyclohexane
CID 64516368
1,3-dipentylcyclohexane
CID 54105663
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
tetradecylcyclododecane
CID 169026037
octylcyclotetradecane
CID 175261841
carbonyl dichloride;pentylcyclohexane
CID 19977556
1-chloro-3-(4-heptylcyclohexyl)cyclohexane
CID 57089080
azane;heptylcyclohexane
CID 121434222
1-bromo-3-hexylcycloheptane
CID 64508523
carbanide;dichlorozirconium(2+);bis(heptylcyclopentane)
CID 162290746

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-octylcycloheptane?
The IUPAC name of 1-chloro-3-octylcycloheptane (CID 64508409) is 1-chloro-3-octylcycloheptane.
What is the SMILES notation for 1-chloro-3-octylcycloheptane?
The canonical SMILES for 1-chloro-3-octylcycloheptane is CCCCCCCCC1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-octylcycloheptane?
The InChIKey is WAIMBZJLXBYPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29Cl/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(16)13-14/h14-15H,2-13H2,1H3.
What are the key properties of 1-chloro-3-octylcycloheptane?
1-chloro-3-octylcycloheptane has a molecular weight of 244.85 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-octylcycloheptane is sourced from PubChem (CID 64508409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).