bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene

C24H52O — CID 158440590

IUPACbis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene
SMILESC=CCC(C)C.CC(=O)CC(C)C.CCCC(C)C.CCCC(C)C
InChIInChI=1S/C6H12O.2C6H14.C6H12/c1-5(2)4-6(3)7;3*1-4-5-6(2)3/h5H,4H2,1-3H3;2*6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3
InChIKeyHCTLWTFMYFIBEC-UHFFFAOYSA-N
MW356.68 g/mol
LogP8.73
Rot. Bonds8

About bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene

bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene (PubChem CID 158440590) has the molecular formula C24H52O and a molecular weight of 356.68 g/mol. Its IUPAC name is bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene.

Molecular Properties

Compound Namebis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene
PubChem CID158440590
Molecular FormulaC24H52O
Molecular Weight356.68 g/mol
Exact Mass356.40
IUPAC Namebis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene
SMILESC=CCC(C)C.CC(=O)CC(C)C.CCCC(C)C.CCCC(C)C
InChIInChI=1S/C6H12O.2C6H14.C6H12/c1-5(2)4-6(3)7;3*1-4-5-6(2)3/h5H,4H2,1-3H3;2*6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3
InChIKeyHCTLWTFMYFIBEC-UHFFFAOYSA-N
XLogP8.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 58.73
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

4-methylpentan-2-one;propane
CID 22138072
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3-propylhex-5-en-2-one
CID 87772070
(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
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2-methylpentane;4-methylpent-1-ene;2-(2-methylpropyl)oxirane
CID 158851357
methanol;4-methylpentan-2-one;hydrate
CID 87964162
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
but-1-ene;4-methylpent-1-ene
CID 23001909
butane;2,7-dimethyloct-4-ene;4-methylpent-1-ene
CID 158518430
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
ethane;4-methylheptan-2-one
CID 142986053

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene?
The IUPAC name of bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene (CID 158440590) is bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene.
What is the SMILES notation for bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene?
The canonical SMILES for bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene is C=CCC(C)C.CC(=O)CC(C)C.CCCC(C)C.CCCC(C)C.
What is the InChIKey of bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene?
The InChIKey is HCTLWTFMYFIBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.2C6H14.C6H12/c1-5(2)4-6(3)7;3*1-4-5-6(2)3/h5H,4H2,1-3H3;2*6H,4-5H2,1-3H3;4,6H,1,5H2,2-3H3.
What are the key properties of bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene?
bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene has a molecular weight of 356.68 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentane);4-methylpentan-2-one;4-methylpent-1-ene is sourced from PubChem (CID 158440590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).