[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate

C22H26O4 — CID 154710843

IUPAC[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1cccc(C(OC)=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C22H26O4/c1-3-7-25-22(23)26-19-6-4-5-16(13-19)21(24-2)20-17-9-14-8-15(11-17)12-18(20)10-14/h3-6,13-15,17-18H,1,7-12H2,2H3/b21-20-
InChIKeyBXUAUACJSXQJPJ-MRCUWXFGSA-N
MW354.45 g/mol
LogP5.20
Rot. Bonds5

About [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate

[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate (PubChem CID 154710843) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate
PubChem CID154710843
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1cccc(C(OC)=C2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C22H26O4/c1-3-7-25-22(23)26-19-6-4-5-16(13-19)21(24-2)20-17-9-14-8-15(11-17)12-18(20)10-14/h3-6,13-15,17-18H,1,7-12H2,2H3/b21-20-
InChIKeyBXUAUACJSXQJPJ-MRCUWXFGSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate?
The IUPAC name of [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate (CID 154710843) is [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate.
What is the SMILES notation for [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate?
The canonical SMILES for [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate is C=CCOC(=O)Oc1cccc(C(OC)=C2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate?
The InChIKey is BXUAUACJSXQJPJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-7-25-22(23)26-19-6-4-5-16(13-19)21(24-2)20-17-9-14-8-15(11-17)12-18(20)10-14/h3-6,13-15,17-18H,1,7-12H2,2H3/b21-20-.
What are the key properties of [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate?
[3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate has a molecular weight of 354.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate is sourced from PubChem (CID 154710843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).