4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene

C21H32O — CID 163881184

IUPAC4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene
SMILESCCC(C)(C)C1CCC(=O)CC1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C11H20O.C10H12/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2-6-10-8-4-3-7-9(10)5-1/h9H,4-8H2,1-3H3;1-2,5-6H,3-4,7-8H2
InChIKeyPTIDXAGGGCNIAG-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.75
Rot. Bonds2

About 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene

4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene (PubChem CID 163881184) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene
PubChem CID163881184
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene
SMILESCCC(C)(C)C1CCC(=O)CC1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C11H20O.C10H12/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2-6-10-8-4-3-7-9(10)5-1/h9H,4-8H2,1-3H3;1-2,5-6H,3-4,7-8H2
InChIKeyPTIDXAGGGCNIAG-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene (CID 163881184) is 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene is CCC(C)(C)C1CCC(=O)CC1.c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene?
The InChIKey is PTIDXAGGGCNIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O.C10H12/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2-6-10-8-4-3-7-9(10)5-1/h9H,4-8H2,1-3H3;1-2,5-6H,3-4,7-8H2.
What are the key properties of 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene?
4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene has a molecular weight of 300.49 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)cyclohexan-1-one;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 163881184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).