1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane

C28H42O — CID 68648636

IUPAC1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane
SMILESCC(C)=C(OC(=C(C)C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42O/c1-17(2)25(27-11-19-5-20(12-27)7-21(6-19)13-27)29-26(18(3)4)28-14-22-8-23(15-28)10-24(9-22)16-28/h19-24H,5-16H2,1-4H3
InChIKeyVCJJFLOWSCESOT-UHFFFAOYSA-N
MW394.64 g/mol
LogP8.02
Rot. Bonds4

About 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane

1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane (PubChem CID 68648636) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane.

Molecular Properties

Compound Name1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane
PubChem CID68648636
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane
SMILESCC(C)=C(OC(=C(C)C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H42O/c1-17(2)25(27-11-19-5-20(12-27)7-21(6-19)13-27)29-26(18(3)4)28-14-22-8-23(15-28)10-24(9-22)16-28/h19-24H,5-16H2,1-4H3
InChIKeyVCJJFLOWSCESOT-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)ethylidenezirconium(2+)
CID 87775004
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
acetic acid;adamantane-1-carboxylic acid
CID 67530595
bis(1-adamantyl)methanimine
CID 87876115
1-[1-(1-adamantyl)ethenyl]adamantane
CID 14316817
1-(1-adamantyl)-1-(hydroxyamino)prop-1-en-2-ol
CID 5080913
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
CID 156675738
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
1-adamantyl(methylsulfinyl)methanone
CID 88597995
methyl 2-(1-adamantyl)-2-oxoacetate
CID 24795485
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane?
The IUPAC name of 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane (CID 68648636) is 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane.
What is the SMILES notation for 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane?
The canonical SMILES for 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane is CC(C)=C(OC(=C(C)C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane?
The InChIKey is VCJJFLOWSCESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O/c1-17(2)25(27-11-19-5-20(12-27)7-21(6-19)13-27)29-26(18(3)4)28-14-22-8-23(15-28)10-24(9-22)16-28/h19-24H,5-16H2,1-4H3.
What are the key properties of 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane?
1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane has a molecular weight of 394.64 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(1-adamantyl)-2-methylprop-1-enoxy]-2-methylprop-1-enyl]adamantane is sourced from PubChem (CID 68648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).