5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene

C13H20Cl2 — CID 141149414

IUPAC5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene
SMILESCC1=C(C)C(C(CCl)CCCl)C(C)=C1C
InChIInChI=1S/C13H20Cl2/c1-8-9(2)11(4)13(10(8)3)12(7-15)5-6-14/h12-13H,5-7H2,1-4H3
InChIKeyGZZBOPZCMPGASP-UHFFFAOYSA-N
MW247.21 g/mol
LogP4.77
Rot. Bonds4

About 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene

5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene (PubChem CID 141149414) has the molecular formula C13H20Cl2 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene.

Molecular Properties

Compound Name5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene
PubChem CID141149414
Molecular FormulaC13H20Cl2
Molecular Weight247.21 g/mol
Exact Mass246.09
IUPAC Name5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene
SMILESCC1=C(C)C(C(CCl)CCCl)C(C)=C1C
InChIInChI=1S/C13H20Cl2/c1-8-9(2)11(4)13(10(8)3)12(7-15)5-6-14/h12-13H,5-7H2,1-4H3
InChIKeyGZZBOPZCMPGASP-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 54.77
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-Chloroethyl)-1,2,3,4-tetramethylcyclopentadiene
CID 11019555
(3R)-2-(chloromethyl)-1-methyl-3-propan-2-ylcyclopentene
CID 11052123
3-Chloro-1,2,4,5-tetramethylcyclopentene
CID 21335507
5-(Chloromethyl)-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 89352533
6-(Chloromethyl)-2,3,7,8-tetramethylnona-1,3-diene
CID 90952653
1,5-Dichloro-2,3,4,6-tetramethylcyclohexa-1,3-diene
CID 121299413
(4S)-6-chloro-3-ethyl-2,4-dimethylhex-2-ene
CID 126687241
1-chloro-2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1H-indene
CID 132250048
1-(1-Chloroethyl)-2,3,4,5,5-pentamethylcyclopenta-1,3-diene
CID 140035980
5-Chloro-1-(dichloromethyl)-2,3,4,5-tetramethylcyclopenta-1,3-diene
CID 140389582
5-Chloro-1,2,3,4-tetramethyl-5-propan-2-ylcyclopenta-1,3-diene
CID 141003993
5-(1,2-Dichloroethyl)-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 141059334

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene?
The IUPAC name of 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene (CID 141149414) is 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene.
What is the SMILES notation for 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene?
The canonical SMILES for 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene is CC1=C(C)C(C(CCl)CCCl)C(C)=C1C.
What is the InChIKey of 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene?
The InChIKey is GZZBOPZCMPGASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2/c1-8-9(2)11(4)13(10(8)3)12(7-15)5-6-14/h12-13H,5-7H2,1-4H3.
What are the key properties of 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene?
5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene has a molecular weight of 247.21 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dichlorobutan-2-yl)-1,2,3,4-tetramethylcyclopenta-1,3-diene is sourced from PubChem (CID 141149414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).