methylcyclohexane;4-methylpent-3-en-2-one

C13H24O — CID 174586024

IUPACmethylcyclohexane;4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C.CC1CCCCC1
InChIInChI=1S/C7H14.C6H10O/c1-7-5-3-2-4-6-7;1-5(2)4-6(3)7/h7H,2-6H2,1H3;4H,1-3H3
InChIKeyBNUNHDYTHBHGAV-UHFFFAOYSA-N
MW196.33 g/mol
LogP4.13
Rot. Bonds1

About methylcyclohexane;4-methylpent-3-en-2-one

methylcyclohexane;4-methylpent-3-en-2-one (PubChem CID 174586024) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is methylcyclohexane;4-methylpent-3-en-2-one.

Molecular Properties

Compound Namemethylcyclohexane;4-methylpent-3-en-2-one
PubChem CID174586024
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Namemethylcyclohexane;4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C.CC1CCCCC1
InChIInChI=1S/C7H14.C6H10O/c1-7-5-3-2-4-6-7;1-5(2)4-6(3)7/h7H,2-6H2,1H3;4H,1-3H3
InChIKeyBNUNHDYTHBHGAV-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
methane;methylcyclohexane
CID 143705611
ethane;methylcyclohexane;methylcyclopentane
CID 159395989
gallane;methylcyclohexane
CID 174461507
methylcyclopentane
CID 7296
tetrakis(dihydroxy(oxo)phosphanium);methylcyclohexane
CID 159674948
3-methyl-1-[(1S,3R)-3-methylcyclohexyl]but-2-en-1-one
CID 89432660
carboxy hydrogen carbonate;methylcyclohexane
CID 22447138
methylcyclopentane;propane-2-thione
CID 143471637
N-cycloheptyl-3-methylbut-2-enamide
CID 51109528
carbamoylurea;methylcyclohexane
CID 174806727

Frequently Asked Questions

What is the IUPAC name of methylcyclohexane;4-methylpent-3-en-2-one?
The IUPAC name of methylcyclohexane;4-methylpent-3-en-2-one (CID 174586024) is methylcyclohexane;4-methylpent-3-en-2-one.
What is the SMILES notation for methylcyclohexane;4-methylpent-3-en-2-one?
The canonical SMILES for methylcyclohexane;4-methylpent-3-en-2-one is CC(=O)C=C(C)C.CC1CCCCC1.
What is the InChIKey of methylcyclohexane;4-methylpent-3-en-2-one?
The InChIKey is BNUNHDYTHBHGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H10O/c1-7-5-3-2-4-6-7;1-5(2)4-6(3)7/h7H,2-6H2,1H3;4H,1-3H3.
What are the key properties of methylcyclohexane;4-methylpent-3-en-2-one?
methylcyclohexane;4-methylpent-3-en-2-one has a molecular weight of 196.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclohexane;4-methylpent-3-en-2-one is sourced from PubChem (CID 174586024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).