3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane

C20H37Es- — CID 145155638

IUPAC3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane
SMILESCC.CC.Cc1[c-]c(C)c(C)c(C(C)C(C)(C)C)c1C.[Es]
InChIInChI=1S/C16H25.2C2H6.Es/c1-10-9-11(2)13(4)15(12(10)3)14(5)16(6,7)8;2*1-2;/h14H,1-8H3;2*1-2H3;/q-1;;;
InChIKeyJMRVNUSQZTTWAM-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.92
Rot. Bonds1

About 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane

3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane (PubChem CID 145155638) has the molecular formula C20H37Es- and a molecular weight of 529.52 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane
PubChem CID145155638
Molecular FormulaC20H37Es-
Molecular Weight529.52 g/mol
Exact Mass529.37
IUPAC Name3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane
SMILESCC.CC.Cc1[c-]c(C)c(C)c(C(C)C(C)(C)C)c1C.[Es]
InChIInChI=1S/C16H25.2C2H6.Es/c1-10-9-11(2)13(4)15(12(10)3)14(5)16(6,7)8;2*1-2;/h14H,1-8H3;2*1-2H3;/q-1;;;
InChIKeyJMRVNUSQZTTWAM-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Delta-Carotene
CID 6384254
epsilon,psi-Carotene, (6R)-
CID 5281230
alpha-Zeacarotene
CID 6441660
7',8'-Dihydro-e,y-carotene
CID 131752085
Nonaprene
CID 10167700
1,2,3,4-Tetrakis(1,1-dimethylethyl)-1,3-cyclobutadiene
CID 144193
6-(3,7,12,16,20,24-Hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl)-1,5,5-trimethylcyclohexene
CID 440669
(all trans)-delta-Carotene
CID 101697
(6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
CID 76960323
(4R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene
CID 162875205
Bi-2,4-cyclopentadien-1-yl, 1,1',2,2',3,3',4,4',5,5'-decamethyl-
CID 585949
Octamethyl-1,3-cyclohexadiene
CID 600938

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane (CID 145155638) is 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane is CC.CC.Cc1[c-]c(C)c(C)c(C(C)C(C)(C)C)c1C.[Es].
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane?
The InChIKey is JMRVNUSQZTTWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25.2C2H6.Es/c1-10-9-11(2)13(4)15(12(10)3)14(5)16(6,7)8;2*1-2;/h14H,1-8H3;2*1-2H3;/q-1;;;.
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane?
3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane has a molecular weight of 529.52 g/mol, XLogP of 6.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-1,2,4,5-tetramethylbenzene-6-ide;einsteinium;ethane is sourced from PubChem (CID 145155638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).