2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane

C21H28O2 — CID 59227047

IUPAC2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane
SMILESC=C(C)c1ccc(OCOCC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H28O2/c1-14(2)17-3-5-20(6-4-17)23-13-22-12-21-18-8-15-7-16(10-18)11-19(21)9-15/h3-6,15-16,18-19,21H,1,7-13H2,2H3
InChIKeyDWHMQXHBSKTPOI-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.14
Rot. Bonds6

About 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane

2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane (PubChem CID 59227047) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane.

Molecular Properties

Compound Name2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane
PubChem CID59227047
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane
SMILESC=C(C)c1ccc(OCOCC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C21H28O2/c1-14(2)17-3-5-20(6-4-17)23-13-22-12-21-18-8-15-7-16(10-18)11-19(21)9-15/h3-6,15-16,18-19,21H,1,7-13H2,2H3
InChIKeyDWHMQXHBSKTPOI-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane?
The IUPAC name of 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane (CID 59227047) is 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane.
What is the SMILES notation for 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane?
The canonical SMILES for 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane is C=C(C)c1ccc(OCOCC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane?
The InChIKey is DWHMQXHBSKTPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-14(2)17-3-5-20(6-4-17)23-13-22-12-21-18-8-15-7-16(10-18)11-19(21)9-15/h3-6,15-16,18-19,21H,1,7-13H2,2H3.
What are the key properties of 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane?
2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane has a molecular weight of 312.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-prop-1-en-2-ylphenoxy)methoxymethyl]adamantane is sourced from PubChem (CID 59227047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).