ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane

C26H52O — CID 142121532

IUPACethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
SMILESCC.CC.CC(=O)C(C)C.CCCCCC(C)C.CCc1cccc(C)c1
InChIInChI=1S/C9H12.C8H18.C5H10O.2C2H6/c1-3-9-6-4-5-8(2)7-9;1-4-5-6-7-8(2)3;1-4(2)5(3)6;2*1-2/h4-7H,3H2,1-2H3;8H,4-7H2,1-3H3;4H,1-3H3;2*1-2H3
InChIKeyDAEBGOKXUZCKQA-UHFFFAOYSA-N
MW380.70 g/mol
LogP9.06
Rot. Bonds6

About ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane

ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane (PubChem CID 142121532) has the molecular formula C26H52O and a molecular weight of 380.70 g/mol. Its IUPAC name is ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane.

Molecular Properties

Compound Nameethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
PubChem CID142121532
Molecular FormulaC26H52O
Molecular Weight380.70 g/mol
Exact Mass380.40
IUPAC Nameethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane
SMILESCC.CC.CC(=O)C(C)C.CCCCCC(C)C.CCc1cccc(C)c1
InChIInChI=1S/C9H12.C8H18.C5H10O.2C2H6/c1-3-9-6-4-5-8(2)7-9;1-4-5-6-7-8(2)3;1-4(2)5(3)6;2*1-2/h4-7H,3H2,1-2H3;8H,4-7H2,1-3H3;4H,1-3H3;2*1-2H3
InChIKeyDAEBGOKXUZCKQA-UHFFFAOYSA-N
XLogP9.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.70
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
ethane;1-ethyl-3-methylbenzene;formaldehyde
CID 172563625
ethane;1-ethyl-3-methylbenzene;methane;propane
CID 161003738
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-(2-butylheptyl)-3-methylbenzene
CID 91430281
1-(3-methylphenyl)nonan-3-ol
CID 105085389
ethane;1-ethyl-3-methylbenzene;oct-4-yn-3-one
CID 142120923
2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
CID 22448169
1-ethyl-3-methylbenzene;methanamine
CID 167447790
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane?
The IUPAC name of ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane (CID 142121532) is ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane.
What is the SMILES notation for ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane?
The canonical SMILES for ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane is CC.CC.CC(=O)C(C)C.CCCCCC(C)C.CCc1cccc(C)c1.
What is the InChIKey of ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane?
The InChIKey is DAEBGOKXUZCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H18.C5H10O.2C2H6/c1-3-9-6-4-5-8(2)7-9;1-4-5-6-7-8(2)3;1-4(2)5(3)6;2*1-2/h4-7H,3H2,1-2H3;8H,4-7H2,1-3H3;4H,1-3H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane?
ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane has a molecular weight of 380.70 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-methylbenzene;3-methylbutan-2-one;2-methylheptane is sourced from PubChem (CID 142121532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).