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

C15H22O — CID 89342969

IUPAC1-(3-methylbuta-1,3-dien-2-yloxy)adamantane
SMILESC=C(C)C(=C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O/c1-10(2)11(3)16-15-7-12-4-13(8-15)6-14(5-12)9-15/h12-14H,1,3-9H2,2H3
InChIKeyVLZZMVWRPQGEKN-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.06
Rot. Bonds3

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

1-(3-methylbuta-1,3-dien-2-yloxy)adamantane (PubChem CID 89342969) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane.

Molecular Properties

Compound Name1-(3-methylbuta-1,3-dien-2-yloxy)adamantane
PubChem CID89342969
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(3-methylbuta-1,3-dien-2-yloxy)adamantane
SMILESC=C(C)C(=C)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O/c1-10(2)11(3)16-15-7-12-4-13(8-15)6-14(5-12)9-15/h12-14H,1,3-9H2,2H3
InChIKeyVLZZMVWRPQGEKN-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.06
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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Related Compounds

CID 68812158
CID 68812158
CID 23504448
CID 23504448
CID 68467277
CID 68467277
CID 70121331
CID 70121331
CID 89331329
CID 89331329
CID 89367626
CID 89367626
CID 118065751
CID 118065751
CID 123207370
CID 123207370
CID 134392270
CID 134392270
CID 140148310
CID 140148310
CID 174742192
CID 174742192
CID 174742193
CID 174742193

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
The IUPAC name of 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane (CID 89342969) is 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane.
What is the SMILES notation for 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
The canonical SMILES for 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane is C=C(C)C(=C)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
The InChIKey is VLZZMVWRPQGEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)11(3)16-15-7-12-4-13(8-15)6-14(5-12)9-15/h12-14H,1,3-9H2,2H3.
What are the key properties of 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane?
1-(3-methylbuta-1,3-dien-2-yloxy)adamantane has a molecular weight of 218.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbuta-1,3-dien-2-yloxy)adamantane is sourced from PubChem (CID 89342969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).