1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane

C18H28O — CID 123207370

IUPAC1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane
SMILESC=C(OC12CC3CC(C1)CC(C(=C)C)(C3)C2)C(C)C
InChIInChI=1S/C18H28O/c1-12(2)14(5)19-18-9-15-6-16(10-18)8-17(7-15,11-18)13(3)4/h12,15-16H,3,5-11H2,1-2,4H3
InChIKeyAPUXDPOFUWWGSR-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.09
Rot. Bonds4

About 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane

1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane (PubChem CID 123207370) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane.

Molecular Properties

Compound Name1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane
PubChem CID123207370
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane
SMILESC=C(OC12CC3CC(C1)CC(C(=C)C)(C3)C2)C(C)C
InChIInChI=1S/C18H28O/c1-12(2)14(5)19-18-9-15-6-16(10-18)8-17(7-15,11-18)13(3)4/h12,15-16H,3,5-11H2,1-2,4H3
InChIKeyAPUXDPOFUWWGSR-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane?
The IUPAC name of 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane (CID 123207370) is 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane.
What is the SMILES notation for 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane?
The canonical SMILES for 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane is C=C(OC12CC3CC(C1)CC(C(=C)C)(C3)C2)C(C)C.
What is the InChIKey of 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane?
The InChIKey is APUXDPOFUWWGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-12(2)14(5)19-18-9-15-6-16(10-18)8-17(7-15,11-18)13(3)4/h12,15-16H,3,5-11H2,1-2,4H3.
What are the key properties of 1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane?
1-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane 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-(3-methylbut-1-en-2-yloxy)-3-prop-1-en-2-yladamantane is sourced from PubChem (CID 123207370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).