5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene

C14H22Cl2 — CID 161304171

IUPAC5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene
SMILESCCCCC(CCC)C1C=CC=CC1(Cl)Cl
InChIInChI=1S/C14H22Cl2/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13,15)16/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyVIAFGLRYKQDTNH-UHFFFAOYSA-N
MW261.24 g/mol
LogP5.51
Rot. Bonds6

About 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene

5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene (PubChem CID 161304171) has the molecular formula C14H22Cl2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene
PubChem CID161304171
Molecular FormulaC14H22Cl2
Molecular Weight261.24 g/mol
Exact Mass260.11
IUPAC Name5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene
SMILESCCCCC(CCC)C1C=CC=CC1(Cl)Cl
InChIInChI=1S/C14H22Cl2/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13,15)16/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyVIAFGLRYKQDTNH-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.24
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid
CID 67426328
2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid
CID 162537447
6-chloro-6-ethylcyclohexa-2,4-dien-1-ol
CID 154395848
tributyl(methyl)phosphanium iodide
CID 2760114
6-butyl-6-tert-butylcyclohexa-2,4-dien-1-ol
CID 172822423
4-octan-4-ylpiperidine
CID 143122305
6-butyl-6-methoxycyclohexa-2,4-dien-1-ol
CID 67914629
5-(3-methylheptyl)cyclohexa-1,3-diene
CID 23281661
tributyl(methyl)phosphanium
CID 2760115
(3S)-4-decan-4-yl-1-methylpyrrolidin-3-ol
CID 170266119
2-hexan-2-yl-3-nonan-5-yloxirane
CID 123413596
2-octan-4-ylthiolane
CID 163811177

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene?
The IUPAC name of 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene (CID 161304171) is 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene?
The canonical SMILES for 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene is CCCCC(CCC)C1C=CC=CC1(Cl)Cl.
What is the InChIKey of 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene?
The InChIKey is VIAFGLRYKQDTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13,15)16/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene?
5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene has a molecular weight of 261.24 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene is sourced from PubChem (CID 161304171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).