1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene

C20H31Cl — CID 66475812

IUPAC1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(Cl)C2C(C)(C)C2(C)C)c(C(C)C)c1
InChIInChI=1S/C20H31Cl/c1-12(2)14-9-10-15(16(11-14)13(3)4)17(21)18-19(5,6)20(18,7)8/h9-13,17-18H,1-8H3
InChIKeyPNRQKZDRXRGAAR-UHFFFAOYSA-N
MW306.92 g/mol
LogP6.90
Rot. Bonds4

About 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene

1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene (PubChem CID 66475812) has the molecular formula C20H31Cl and a molecular weight of 306.92 g/mol. Its IUPAC name is 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene
PubChem CID66475812
Molecular FormulaC20H31Cl
Molecular Weight306.92 g/mol
Exact Mass306.21
IUPAC Name1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(Cl)C2C(C)(C)C2(C)C)c(C(C)C)c1
InChIInChI=1S/C20H31Cl/c1-12(2)14-9-10-15(16(11-14)13(3)4)17(21)18-19(5,6)20(18,7)8/h9-13,17-18H,1-8H3
InChIKeyPNRQKZDRXRGAAR-UHFFFAOYSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.92
LogP ≤ 56.90
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

Neophyl chloride
CID 68191
2,5-Bis(chloromethyl)-p-xylene
CID 80530
4,6-Bis(chloromethyl)-m-xylene
CID 220296
Benzene, 2-(chloromethyl)-1,4-dimethyl-
CID 69987
2,4-Dimethylbenzyl chloride
CID 69989
2,4,6-Trimethylbenzyl chloride
CID 74108
3-(Chloromethyl)-1,2,4,5-tetramethylbenzene
CID 81939
2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene
CID 137095
3,4-Dimethylbenzyl chloride
CID 66018
4-Isopropylbenzyl chloride
CID 74916
Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl-
CID 81881
Benzene, 1-(chloromethyl)-4-(1,1-dimethylethyl)-
CID 88198

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene?
The IUPAC name of 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene (CID 66475812) is 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene?
The canonical SMILES for 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene is CC(C)c1ccc(C(Cl)C2C(C)(C)C2(C)C)c(C(C)C)c1.
What is the InChIKey of 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene?
The InChIKey is PNRQKZDRXRGAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl/c1-12(2)14-9-10-15(16(11-14)13(3)4)17(21)18-19(5,6)20(18,7)8/h9-13,17-18H,1-8H3.
What are the key properties of 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene?
1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene has a molecular weight of 306.92 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-2,4-di(propan-2-yl)benzene is sourced from PubChem (CID 66475812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).