butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene

C20H34O — CID 142361555

IUPACbutan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
SMILESC=C(C)C.CCC(C)=O.CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18.C4H8O.C4H8/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-3-4(2)5;1-4(2)3/h6-9H,5H2,1-4H3;3H2,1-2H3;1H2,2-3H3
InChIKeyUCPDDLKDYBZUPO-UHFFFAOYSA-N
MW290.49 g/mol
LogP6.11
Rot. Bonds2

About butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene

butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene (PubChem CID 142361555) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene.

Molecular Properties

Compound Namebutan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
PubChem CID142361555
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Namebutan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene
SMILESC=C(C)C.CCC(C)=O.CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18.C4H8O.C4H8/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-3-4(2)5;1-4(2)3/h6-9H,5H2,1-4H3;3H2,1-2H3;1H2,2-3H3
InChIKeyUCPDDLKDYBZUPO-UHFFFAOYSA-N
XLogP6.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 56.11
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

1-tert-butyl-4-ethylbenzene
CID 157359507
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
2-(4-tert-butylphenyl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 3309206
N-(4-buta-1,3-dien-2-ylphenyl)-N-(4-tert-butylphenyl)-4-ethylaniline
CID 159225256
4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide
CID 10493186
4-ethylbenzoic acid;formaldehyde
CID 155718391
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
1-(4-ethylphenyl)-2-methylidenebutan-1-one
CID 139929668

Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene?
The IUPAC name of butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene (CID 142361555) is butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene.
What is the SMILES notation for butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene?
The canonical SMILES for butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene is C=C(C)C.CCC(C)=O.CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene?
The InChIKey is UCPDDLKDYBZUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C4H8O.C4H8/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-3-4(2)5;1-4(2)3/h6-9H,5H2,1-4H3;3H2,1-2H3;1H2,2-3H3.
What are the key properties of butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene?
butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene has a molecular weight of 290.49 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-tert-butyl-4-ethylbenzene;2-methylprop-1-ene is sourced from PubChem (CID 142361555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).