3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene

C20H38O — CID 143468476

IUPAC3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene
SMILESC=C(C)C.CC12CCC(CC1)C2.CCC(C)(CC)C(C)=O
InChIInChI=1S/C8H16O.C8H14.C4H8/c1-5-8(4,6-2)7(3)9;1-8-4-2-7(6-8)3-5-8;1-4(2)3/h5-6H2,1-4H3;7H,2-6H2,1H3;1H2,2-3H3
InChIKeyNWPPCBDJXWIQNS-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.57
Rot. Bonds3

About 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene

3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene (PubChem CID 143468476) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene.

Molecular Properties

Compound Name3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene
PubChem CID143468476
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene
SMILESC=C(C)C.CC12CCC(CC1)C2.CCC(C)(CC)C(C)=O
InChIInChI=1S/C8H16O.C8H14.C4H8/c1-5-8(4,6-2)7(3)9;1-8-4-2-7(6-8)3-5-8;1-4(2)3/h5-6H2,1-4H3;7H,2-6H2,1H3;1H2,2-3H3
InChIKeyNWPPCBDJXWIQNS-UHFFFAOYSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.57
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-methylbicyclo[2.2.1]heptane
CID 164557496
1-methylbicyclo[2.2.1]heptane diisocyanate
CID 18769286
3-ethyl-3,6-dimethyl-5-methylidenehept-6-en-2-one
CID 59467315
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
2-azabicyclo[3.2.1]octane-1-carboxamide
CID 175977850
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
2-(aminomethyl)-N-(4,4-dimethylcyclohexyl)-N,2-dimethylbutanamide
CID 114290836
1-methyl-2-(6-methyl-3-bicyclo[4.2.1]nonanyl)cyclopropan-1-ol
CID 123164851
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478
1,3-dimethylbicyclo[4.2.1]nonane
CID 152820213
3-methyl-3-(trimethylsilylmethyl)pentan-2-one
CID 58820876
(1,2-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 20820775

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene?
The IUPAC name of 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene (CID 143468476) is 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene.
What is the SMILES notation for 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene?
The canonical SMILES for 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene is C=C(C)C.CC12CCC(CC1)C2.CCC(C)(CC)C(C)=O.
What is the InChIKey of 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene?
The InChIKey is NWPPCBDJXWIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.C8H14.C4H8/c1-5-8(4,6-2)7(3)9;1-8-4-2-7(6-8)3-5-8;1-4(2)3/h5-6H2,1-4H3;7H,2-6H2,1H3;1H2,2-3H3.
What are the key properties of 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene?
3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene has a molecular weight of 294.52 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methylpentan-2-one;1-methylbicyclo[2.2.1]heptane;2-methylprop-1-ene is sourced from PubChem (CID 143468476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).