1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane

C18H28O — CID 118065751

IUPAC1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane
SMILESC=C(C)C(=C)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O/c1-12(2)13(3)19-17(4,5)18-9-14-6-15(10-18)8-16(7-14)11-18/h14-16H,1,3,6-11H2,2,4-5H3
InChIKeyVSMKBMDAZDKUDA-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.09
Rot. Bonds4

About 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane

1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane (PubChem CID 118065751) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane.

Molecular Properties

Compound Name1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane
PubChem CID118065751
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane
SMILESC=C(C)C(=C)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O/c1-12(2)13(3)19-17(4,5)18-9-14-6-15(10-18)8-16(7-14)11-18/h14-16H,1,3,6-11H2,2,4-5H3
InChIKeyVSMKBMDAZDKUDA-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.09
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 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane?
The IUPAC name of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane (CID 118065751) is 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane.
What is the SMILES notation for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane?
The canonical SMILES for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane is C=C(C)C(=C)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane?
The InChIKey is VSMKBMDAZDKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-12(2)13(3)19-17(4,5)18-9-14-6-15(10-18)8-16(7-14)11-18/h14-16H,1,3,6-11H2,2,4-5H3.
What are the key properties of 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane?
1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane has a molecular weight of 260.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]adamantane is sourced from PubChem (CID 118065751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).