(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate

C21H26O3 — CID 4916755

IUPAC(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
SMILESC=CCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H26O3/c1-3-4-14-5-6-18(19(10-14)23-2)24-20(22)21-11-15-7-16(12-21)9-17(8-15)13-21/h3,5-6,10,15-17H,1,4,7-9,11-13H2,2H3
InChIKeyMBCSWBZTDLYPDX-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.55
Rot. Bonds5

About (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate

(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate (PubChem CID 4916755) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
PubChem CID4916755
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate
SMILESC=CCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIInChI=1S/C21H26O3/c1-3-4-14-5-6-18(19(10-14)23-2)24-20(22)21-11-15-7-16(12-21)9-17(8-15)13-21/h3,5-6,10,15-17H,1,4,7-9,11-13H2,2H3
InChIKeyMBCSWBZTDLYPDX-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate?
The IUPAC name of (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate (CID 4916755) is (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate.
What is the SMILES notation for (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate?
The canonical SMILES for (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate is C=CCc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1.
What is the InChIKey of (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate?
The InChIKey is MBCSWBZTDLYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-4-14-5-6-18(19(10-14)23-2)24-20(22)21-11-15-7-16(12-21)9-17(8-15)13-21/h3,5-6,10,15-17H,1,4,7-9,11-13H2,2H3.
What are the key properties of (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate?
(2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-prop-2-enylphenyl) adamantane-1-carboxylate is sourced from PubChem (CID 4916755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).