2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane

C41H78 — CID 91499123

IUPAC2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane
SMILESCCC(C)C1(C)C2CC3CC(C)C2C1(C)C(C)(C)C3(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)C
InChIInChI=1S/C41H78/c1-23-28(5)39(20)30-25-29-24-27(4)31(30)41(39,22)38(18,19)40(29,21)37(16,17)36(14,15)35(12,13)34(10,11)33(8,9)32(6,7)26(2)3/h26-31H,23-25H2,1-22H3
InChIKeySOVGLEICUHGISW-UHFFFAOYSA-N
MW571.08 g/mol
LogP13.20
Rot. Bonds9

About 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane

2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane (PubChem CID 91499123) has the molecular formula C41H78 and a molecular weight of 571.08 g/mol. Its IUPAC name is 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane.

Molecular Properties

Compound Name2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane
PubChem CID91499123
Molecular FormulaC41H78
Molecular Weight571.08 g/mol
Exact Mass570.61
IUPAC Name2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane
SMILESCCC(C)C1(C)C2CC3CC(C)C2C1(C)C(C)(C)C3(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)C
InChIInChI=1S/C41H78/c1-23-28(5)39(20)30-25-29-24-27(4)31(30)41(39,22)38(18,19)40(29,21)37(16,17)36(14,15)35(12,13)34(10,11)33(8,9)32(6,7)26(2)3/h26-31H,23-25H2,1-22H3
InChIKeySOVGLEICUHGISW-UHFFFAOYSA-N
XLogP13.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane?
The IUPAC name of 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane (CID 91499123) is 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane.
What is the SMILES notation for 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane?
The canonical SMILES for 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane is CCC(C)C1(C)C2CC3CC(C)C2C1(C)C(C)(C)C3(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)(C)C(C)C.
What is the InChIKey of 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane?
The InChIKey is SOVGLEICUHGISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78/c1-23-28(5)39(20)30-25-29-24-27(4)31(30)41(39,22)38(18,19)40(29,21)37(16,17)36(14,15)35(12,13)34(10,11)33(8,9)32(6,7)26(2)3/h26-31H,23-25H2,1-22H3.
What are the key properties of 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane?
2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane has a molecular weight of 571.08 g/mol, XLogP of 13.20, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-(2,3,3,4,4,5,5,6,6,7,7,8-dodecamethylnonan-2-yl)-2,3,4,4,5,8-hexamethyltricyclo[4.3.1.03,9]decane is sourced from PubChem (CID 91499123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).