2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane

C44H91NO3 — CID 159159282

IUPAC2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane
SMILESCC(C)C(C)(C)C1CC1.CC(C)C(C)C.CC(C)C(C)C#N.CC(C)C1CC(CO)C1.CC(C)C1CCOCC1.CC(C)CC(C)(C)O
InChIInChI=1S/C9H18.2C8H16O.C7H16O.C6H11N.C6H14/c1-7(2)9(3,4)8-5-6-8;1-6(2)8-3-7(4-8)5-9;1-7(2)8-3-5-9-6-4-8;1-6(2)5-7(3,4)8;1-5(2)6(3)4-7;1-5(2)6(3)4/h7-8H,5-6H2,1-4H3;6-9H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;6,8H,5H2,1-4H3;5-6H,1-3H3;5-6H,1-4H3
InChIKeyKKHGKUZRIIUPRB-UHFFFAOYSA-N
MW682.22 g/mol
LogP12.71
Rot. Bonds9

About 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane

2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane (PubChem CID 159159282) has the molecular formula C44H91NO3 and a molecular weight of 682.22 g/mol. Its IUPAC name is 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane.

Molecular Properties

Compound Name2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane
PubChem CID159159282
Molecular FormulaC44H91NO3
Molecular Weight682.22 g/mol
Exact Mass681.70
IUPAC Name2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane
SMILESCC(C)C(C)(C)C1CC1.CC(C)C(C)C.CC(C)C(C)C#N.CC(C)C1CC(CO)C1.CC(C)C1CCOCC1.CC(C)CC(C)(C)O
InChIInChI=1S/C9H18.2C8H16O.C7H16O.C6H11N.C6H14/c1-7(2)9(3,4)8-5-6-8;1-6(2)8-3-7(4-8)5-9;1-7(2)8-3-5-9-6-4-8;1-6(2)5-7(3,4)8;1-5(2)6(3)4-7;1-5(2)6(3)4/h7-8H,5-6H2,1-4H3;6-9H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;6,8H,5H2,1-4H3;5-6H,1-3H3;5-6H,1-4H3
InChIKeyKKHGKUZRIIUPRB-UHFFFAOYSA-N
XLogP12.71
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.22
LogP ≤ 512.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dimethylbutan-2-yl)-4-propan-2-ylcyclohexane;1-(2-methylpropyl)-4-propan-2-ylcyclohexane
CID 159993234
[(1R,3R)-3-propan-2-ylcyclopentyl]methanol
CID 59340916
3,3-dimethyl-1-(oxan-4-yl)butan-1-ol
CID 63937877
2-methylpropylcyclobutane;4-(2-methylpropyl)oxane
CID 157070530
4-cyclohexyl-3-hydroxy-2,3-dimethylbutanenitrile
CID 164645703
4-(3,3-dimethylbutan-2-yl)oxane
CID 58260872
1-(4-propan-2-ylcyclohexyl)ethane-1,1-diol
CID 118424353
3-methyl-2-[methylamino(oxan-4-yl)methyl]butan-1-ol
CID 116960198
oxan-4-ylmethanol
CID 2773573
2,4-dimethyl-3-(oxan-4-yl)pentan-3-ol
CID 126978853
3,3-dimethyl-1-(oxan-4-yl)butan-2-ol
CID 62606524
2,4-dimethyl-1-(oxan-4-ylamino)pentan-2-ol
CID 66180282

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane?
The IUPAC name of 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane (CID 159159282) is 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane.
What is the SMILES notation for 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane?
The canonical SMILES for 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane is CC(C)C(C)(C)C1CC1.CC(C)C(C)C.CC(C)C(C)C#N.CC(C)C1CC(CO)C1.CC(C)C1CCOCC1.CC(C)CC(C)(C)O.
What is the InChIKey of 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane?
The InChIKey is KKHGKUZRIIUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.2C8H16O.C7H16O.C6H11N.C6H14/c1-7(2)9(3,4)8-5-6-8;1-6(2)8-3-7(4-8)5-9;1-7(2)8-3-5-9-6-4-8;1-6(2)5-7(3,4)8;1-5(2)6(3)4-7;1-5(2)6(3)4/h7-8H,5-6H2,1-4H3;6-9H,3-5H2,1-2H3;7-8H,3-6H2,1-2H3;6,8H,5H2,1-4H3;5-6H,1-3H3;5-6H,1-4H3.
What are the key properties of 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane?
2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane has a molecular weight of 682.22 g/mol, XLogP of 12.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;2,3-dimethylbutanenitrile;2,3-dimethylbutan-2-ylcyclopropane;2,4-dimethylpentan-2-ol;(3-propan-2-ylcyclobutyl)methanol;4-propan-2-yloxane is sourced from PubChem (CID 159159282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).