2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane

C16H24O — CID 134392270

IUPAC2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane
SMILESC=C(C)C(=C)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O/c1-10(2)11(3)17-16(4)14-6-12-5-13(8-14)9-15(16)7-12/h12-15H,1,3,5-9H2,2,4H3
InChIKeyCDDIVYCZQWRYNN-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.31
Rot. Bonds3

About 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane

2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane (PubChem CID 134392270) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane.

Molecular Properties

Compound Name2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane
PubChem CID134392270
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane
SMILESC=C(C)C(=C)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H24O/c1-10(2)11(3)17-16(4)14-6-12-5-13(8-14)9-15(16)7-12/h12-15H,1,3,5-9H2,2,4H3
InChIKeyCDDIVYCZQWRYNN-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
The IUPAC name of 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane (CID 134392270) is 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane.
What is the SMILES notation for 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
The canonical SMILES for 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane is C=C(C)C(=C)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
The InChIKey is CDDIVYCZQWRYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-10(2)11(3)17-16(4)14-6-12-5-13(8-14)9-15(16)7-12/h12-15H,1,3,5-9H2,2,4H3.
What are the key properties of 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane has a molecular weight of 232.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane is sourced from PubChem (CID 134392270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).