butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)

C70H122O4 — CID 167628603

IUPACbutan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)
SMILESCC.CC.CC.CC.CC.CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C#Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CCC(C)=O.CCC(C)C
InChIInChI=1S/C11H12.C10H12O.2C10H14.2C5H10O.C5H12.C4H8O.5C2H6/c1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)10(11)9-6-4-3-5-7-9;2*1-9(2)8-10-6-4-3-5-7-10;2*1-4(2)5(3)6;1-4-5(2)3;1-3-4(2)5;5*1-2/h3-7,10H,1-2H3;3-8H,1-2H3;2*3-7,9H,8H2,1-2H3;2*4H,1-3H3;5H,4H2,1-3H3;3H2,1-2H3;5*1-2H3
InChIKeyNLRQASVVVBUJIQ-UHFFFAOYSA-N
MW1027.74 g/mol
LogP21.62
Rot. Bonds10

About butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)

butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene) (PubChem CID 167628603) has the molecular formula C70H122O4 and a molecular weight of 1027.74 g/mol. Its IUPAC name is butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene).

Molecular Properties

Compound Namebutan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)
PubChem CID167628603
Molecular FormulaC70H122O4
Molecular Weight1027.74 g/mol
Exact Mass1026.93
IUPAC Namebutan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)
SMILESCC.CC.CC.CC.CC.CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C#Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CCC(C)=O.CCC(C)C
InChIInChI=1S/C11H12.C10H12O.2C10H14.2C5H10O.C5H12.C4H8O.5C2H6/c1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)10(11)9-6-4-3-5-7-9;2*1-9(2)8-10-6-4-3-5-7-10;2*1-4(2)5(3)6;1-4-5(2)3;1-3-4(2)5;5*1-2/h3-7,10H,1-2H3;3-8H,1-2H3;2*3-7,9H,8H2,1-2H3;2*4H,1-3H3;5H,4H2,1-3H3;3H2,1-2H3;5*1-2H3
InChIKeyNLRQASVVVBUJIQ-UHFFFAOYSA-N
XLogP21.62
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.74
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene) with MolForge

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Related Compounds

ethane;2-methylbutane;bis(5-methylhexan-2-one);2-methylpropylbenzene
CID 159839269
ethane;methane;3-methyl-1-phenylbutan-2-one;2-methyl-1-phenylpropan-1-one;2-methylpropylbenzene;propan-2-ylsulfonylbenzene
CID 161271074
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
ethane;2-methylpropylbenzene
CID 162200929
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
cumene;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159235371
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
3-[[2-(diethylamino)phenyl]methyl]-5-phenylpent-4-yn-2-one
CID 135079321
1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159064211
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
ethane;bis(2-methylbutane);5-methylhexan-2-imine;bis(4-methylpentan-2-one);2-methylpropylbenzene
CID 159421553

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)?
The IUPAC name of butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene) (CID 167628603) is butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene).
What is the SMILES notation for butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)?
The canonical SMILES for butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene) is CC.CC.CC.CC.CC.CC(=O)C(C)C.CC(=O)C(C)C.CC(C)C#Cc1ccccc1.CC(C)C(=O)c1ccccc1.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1.CCC(C)=O.CCC(C)C.
What is the InChIKey of butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)?
The InChIKey is NLRQASVVVBUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12.C10H12O.2C10H14.2C5H10O.C5H12.C4H8O.5C2H6/c1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)10(11)9-6-4-3-5-7-9;2*1-9(2)8-10-6-4-3-5-7-10;2*1-4(2)5(3)6;1-4-5(2)3;1-3-4(2)5;5*1-2/h3-7,10H,1-2H3;3-8H,1-2H3;2*3-7,9H,8H2,1-2H3;2*4H,1-3H3;5H,4H2,1-3H3;3H2,1-2H3;5*1-2H3.
What are the key properties of butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene)?
butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene) has a molecular weight of 1027.74 g/mol, XLogP of 21.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethane;2-methylbutane;bis(3-methylbutan-2-one);3-methylbut-1-ynylbenzene;2-methyl-1-phenylpropan-1-one;bis(2-methylpropylbenzene) is sourced from PubChem (CID 167628603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).