2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane

C18H34 — CID 20645142

IUPAC2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
SMILESCC1CCC2C(C2(C)C)C1(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C18H34/c1-12-10-11-13-14(16(13,5)6)18(12,9)17(7,8)15(2,3)4/h12-14H,10-11H2,1-9H3
InChIKeyJZJIQRGXXHDTMX-UHFFFAOYSA-N
MW250.47 g/mol
LogP5.77
Rot. Bonds1

About 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane

2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane (PubChem CID 20645142) has the molecular formula C18H34 and a molecular weight of 250.47 g/mol. Its IUPAC name is 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
PubChem CID20645142
Molecular FormulaC18H34
Molecular Weight250.47 g/mol
Exact Mass250.27
IUPAC Name2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
SMILESCC1CCC2C(C2(C)C)C1(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C18H34/c1-12-10-11-13-14(16(13,5)6)18(12,9)17(7,8)15(2,3)4/h12-14H,10-11H2,1-9H3
InChIKeyJZJIQRGXXHDTMX-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane?
The IUPAC name of 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane (CID 20645142) is 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane.
What is the SMILES notation for 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane?
The canonical SMILES for 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane is CC1CCC2C(C2(C)C)C1(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane?
The InChIKey is JZJIQRGXXHDTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34/c1-12-10-11-13-14(16(13,5)6)18(12,9)17(7,8)15(2,3)4/h12-14H,10-11H2,1-9H3.
What are the key properties of 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane?
2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane has a molecular weight of 250.47 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,7-tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane is sourced from PubChem (CID 20645142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).