butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene

C31H52O — CID 145386737

IUPACbutane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene
SMILESCC(=O)C1CCC(C2CCCCC2)CC1.CCCC.Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C14H24O.C13H18.C4H10/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-4-2/h12-14H,2-10H2,1H3;7-10,12H,2-6H2,1H3;3-4H2,1-2H3
InChIKeyPXHPODNRLCHRRY-UHFFFAOYSA-N
MW440.76 g/mol
LogP9.81
Rot. Bonds4

About butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene

butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene (PubChem CID 145386737) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene.

Molecular Properties

Compound Namebutane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene
PubChem CID145386737
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Namebutane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene
SMILESCC(=O)C1CCC(C2CCCCC2)CC1.CCCC.Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C14H24O.C13H18.C4H10/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-4-2/h12-14H,2-10H2,1H3;7-10,12H,2-6H2,1H3;3-4H2,1-2H3
InChIKeyPXHPODNRLCHRRY-UHFFFAOYSA-N
XLogP9.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene?
The IUPAC name of butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene (CID 145386737) is butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene.
What is the SMILES notation for butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene?
The canonical SMILES for butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene is CC(=O)C1CCC(C2CCCCC2)CC1.CCCC.Cc1ccc(C2CCCCC2)cc1.
What is the InChIKey of butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene?
The InChIKey is PXHPODNRLCHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O.C13H18.C4H10/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-4-2/h12-14H,2-10H2,1H3;7-10,12H,2-6H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene?
butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene has a molecular weight of 440.76 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-(4-cyclohexylcyclohexyl)ethanone;1-cyclohexyl-4-methylbenzene is sourced from PubChem (CID 145386737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).