1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane

C30H46O — CID 68648907

IUPAC1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane
SMILESC=C(C)C(CC12CC3CC(CC(C3)C1)C2)OC(CC12CC3CC(CC(C3)C1)C2)C(=C)C
InChIInChI=1S/C30H46O/c1-19(2)27(17-29-11-21-5-22(12-29)7-23(6-21)13-29)31-28(20(3)4)18-30-14-24-8-25(15-30)10-26(9-24)16-30/h21-28H,1,3,5-18H2,2,4H3
InChIKeySFWNUPZNBFNZAP-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.11
Rot. Bonds8

About 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane

1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane (PubChem CID 68648907) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane.

Molecular Properties

Compound Name1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane
PubChem CID68648907
Molecular FormulaC30H46O
Molecular Weight422.70 g/mol
Exact Mass422.35
IUPAC Name1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane
SMILESC=C(C)C(CC12CC3CC(CC(C3)C1)C2)OC(CC12CC3CC(CC(C3)C1)C2)C(=C)C
InChIInChI=1S/C30H46O/c1-19(2)27(17-29-11-21-5-22(12-29)7-23(6-21)13-29)31-28(20(3)4)18-30-14-24-8-25(15-30)10-26(9-24)16-30/h21-28H,1,3,5-18H2,2,4H3
InChIKeySFWNUPZNBFNZAP-UHFFFAOYSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane?
The IUPAC name of 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane (CID 68648907) is 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane.
What is the SMILES notation for 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane?
The canonical SMILES for 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane is C=C(C)C(CC12CC3CC(CC(C3)C1)C2)OC(CC12CC3CC(CC(C3)C1)C2)C(=C)C.
What is the InChIKey of 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane?
The InChIKey is SFWNUPZNBFNZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-19(2)27(17-29-11-21-5-22(12-29)7-23(6-21)13-29)31-28(20(3)4)18-30-14-24-8-25(15-30)10-26(9-24)16-30/h21-28H,1,3,5-18H2,2,4H3.
What are the key properties of 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane?
1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane has a molecular weight of 422.70 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(1-adamantyl)-3-methylbut-3-en-2-yl]oxy-3-methylbut-3-enyl]adamantane is sourced from PubChem (CID 68648907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).