2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

C18H32 — CID 59716049

IUPAC2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESCC(C)(C)C1CCC2CC3CCCCC3CC2C1
InChIInChI=1S/C18H32/c1-18(2,3)17-9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-17/h13-17H,4-12H2,1-3H3
InChIKeyQXKMGTTZDSQGKS-UHFFFAOYSA-N
MW248.45 g/mol
LogP5.67
Rot. Bonds

About 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene

2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (PubChem CID 59716049) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.

Molecular Properties

Compound Name2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
PubChem CID59716049
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
SMILESCC(C)(C)C1CCC2CC3CCCCC3CC2C1
InChIInChI=1S/C18H32/c1-18(2,3)17-9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-17/h13-17H,4-12H2,1-3H3
InChIKeyQXKMGTTZDSQGKS-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The IUPAC name of 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene (CID 59716049) is 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene.
What is the SMILES notation for 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The canonical SMILES for 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is CC(C)(C)C1CCC2CC3CCCCC3CC2C1.
What is the InChIKey of 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
The InChIKey is QXKMGTTZDSQGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-18(2,3)17-9-8-15-10-13-6-4-5-7-14(13)11-16(15)12-17/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene?
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene has a molecular weight of 248.45 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene is sourced from PubChem (CID 59716049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).