4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium

C27H52OY-2 — CID 158419934

IUPAC4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium
SMILESC.C.CC1CC(C(C)(C)C)=C(C(C)(C)C)O1.[H]/[C-]=C(C(=[C-]/[H])/C(C)(C)C)\C(C)(C)C.[Y]
InChIInChI=1S/C13H24O.C12H20.2CH4.Y/c1-9-8-10(12(2,3)4)11(14-9)13(5,6)7;1-9(11(3,4)5)10(2)12(6,7)8;;;/h9H,8H2,1-7H3;1-2H,3-8H3;2*1H4;/q;-2;;;
InChIKeySMLVDISVVQRTQN-UHFFFAOYSA-N
MW481.62 g/mol
LogP9.21
Rot. Bonds1

About 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium

4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium (PubChem CID 158419934) has the molecular formula C27H52OY-2 and a molecular weight of 481.62 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium.

Molecular Properties

Compound Name4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium
PubChem CID158419934
Molecular FormulaC27H52OY-2
Molecular Weight481.62 g/mol
Exact Mass481.31
IUPAC Name4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium
SMILESC.C.CC1CC(C(C)(C)C)=C(C(C)(C)C)O1.[H]/[C-]=C(C(=[C-]/[H])/C(C)(C)C)\C(C)(C)C.[Y]
InChIInChI=1S/C13H24O.C12H20.2CH4.Y/c1-9-8-10(12(2,3)4)11(14-9)13(5,6)7;1-9(11(3,4)5)10(2)12(6,7)8;;;/h9H,8H2,1-7H3;1-2H,3-8H3;2*1H4;/q;-2;;;
InChIKeySMLVDISVVQRTQN-UHFFFAOYSA-N
XLogP9.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117415325
2-(7-bromo-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-2-amine
CID 84809035
6,8-ditert-butyl-2-methyl-2,3-dihydrochromen-4-one
CID 43536433
(6-tert-butyl-2-methyl-2,3-dihydro-1-benzofuran-5-yl) 2,2-dimethylpropanoate
CID 23442893
2,2-dimethylpropanoic acid;4-methyl-1,3-dioxolan-2-one
CID 158234660
2-methyl-2,3-dihydro-1-benzofuran-6-ol
CID 21485134
4-chloro-2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-ol
CID 115010479
(2S)-2,5-dimethyl-2,3-dihydrofuran-4-ol
CID 163794805
(2R)-2,3-ditert-butyl-2H-furan-5-one
CID 118478073
tert-butyl-[(2,4-dimethyl-2,3-dihydrofuran-5-yl)oxy]-dimethylsilane
CID 10537347
9-amino-7-tert-butyl-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232358
1-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 111468429

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium?
The IUPAC name of 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium (CID 158419934) is 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium.
What is the SMILES notation for 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium?
The canonical SMILES for 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium is C.C.CC1CC(C(C)(C)C)=C(C(C)(C)C)O1.[H]/[C-]=C(C(=[C-]/[H])/C(C)(C)C)\C(C)(C)C.[Y].
What is the InChIKey of 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium?
The InChIKey is SMLVDISVVQRTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C12H20.2CH4.Y/c1-9-8-10(12(2,3)4)11(14-9)13(5,6)7;1-9(11(3,4)5)10(2)12(6,7)8;;;/h9H,8H2,1-7H3;1-2H,3-8H3;2*1H4;/q;-2;;;.
What are the key properties of 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium?
4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium has a molecular weight of 481.62 g/mol, XLogP of 9.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-methyl-2,3-dihydrofuran;3,4-dimethanidylidene-2,2,5,5-tetramethylhexane;methane;yttrium is sourced from PubChem (CID 158419934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).