ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone

C16H32O — CID 144975347

IUPACethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone
SMILESC.C=C(CC)CC1CCC(C(C)=O)CC1.CC
InChIInChI=1S/C13H22O.C2H6.CH4/c1-4-10(2)9-12-5-7-13(8-6-12)11(3)14;1-2;/h12-13H,2,4-9H2,1,3H3;1-2H3;1H4
InChIKeyYGIPDVOIUDTHOW-UHFFFAOYSA-N
MW240.43 g/mol
LogP5.40
Rot. Bonds4

About ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone

ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone (PubChem CID 144975347) has the molecular formula C16H32O and a molecular weight of 240.43 g/mol. Its IUPAC name is ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone.

Molecular Properties

Compound Nameethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone
PubChem CID144975347
Molecular FormulaC16H32O
Molecular Weight240.43 g/mol
Exact Mass240.25
IUPAC Nameethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone
SMILESC.C=C(CC)CC1CCC(C(C)=O)CC1.CC
InChIInChI=1S/C13H22O.C2H6.CH4/c1-4-10(2)9-12-5-7-13(8-6-12)11(3)14;1-2;/h12-13H,2,4-9H2,1,3H3;1-2H3;1H4
InChIKeyYGIPDVOIUDTHOW-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385
N-[(4-acetylcyclohexyl)methyl]-N-propanoylpropanamide;ethane
CID 176553120
1-(4-pentylcyclohexyl)ethanone
CID 13278013
4-(4-acetylcyclohexyl)butan-2-one
CID 58356027
1-cyclopentylethanone;propane
CID 145026358
1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
1-[4-[(1-methylcyclobutyl)methyl]cyclohexyl]ethanone
CID 130192513
1-(cyclopropylmethylamino)-4-methylidenehexan-2-one
CID 116557799
1-(4-aminocyclohexyl)ethanone;hydrochloride
CID 66728623
3-(2-methylidenebutyl)cyclohexan-1-amine
CID 66039279
N-[(4-acetylcyclohexyl)methyl]-N-methylacetamide
CID 143959726
ethane;1-(4-ethylcyclohexyl)butan-2-one
CID 154679041

Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone?
The IUPAC name of ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone (CID 144975347) is ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone.
What is the SMILES notation for ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone?
The canonical SMILES for ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone is C.C=C(CC)CC1CCC(C(C)=O)CC1.CC.
What is the InChIKey of ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone?
The InChIKey is YGIPDVOIUDTHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O.C2H6.CH4/c1-4-10(2)9-12-5-7-13(8-6-12)11(3)14;1-2;/h12-13H,2,4-9H2,1,3H3;1-2H3;1H4.
What are the key properties of ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone?
ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone has a molecular weight of 240.43 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-[4-(2-methylidenebutyl)cyclohexyl]ethanone is sourced from PubChem (CID 144975347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).