1-adamantyl 3-phenylprop-2-enoate

C19H22O2 — CID 4049970

IUPAC1-adamantyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22O2/c20-18(7-6-14-4-2-1-3-5-14)21-19-11-15-8-16(12-19)10-17(9-15)13-19/h1-7,15-17H,8-13H2
InChIKeyQFNOPYTULISOBR-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.21
Rot. Bonds3

About 1-adamantyl 3-phenylprop-2-enoate

1-adamantyl 3-phenylprop-2-enoate (PubChem CID 4049970) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-adamantyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-adamantyl 3-phenylprop-2-enoate
PubChem CID4049970
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name1-adamantyl 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22O2/c20-18(7-6-14-4-2-1-3-5-14)21-19-11-15-8-16(12-19)10-17(9-15)13-19/h1-7,15-17H,8-13H2
InChIKeyQFNOPYTULISOBR-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-phenylprop-2-enoate?
The IUPAC name of 1-adamantyl 3-phenylprop-2-enoate (CID 4049970) is 1-adamantyl 3-phenylprop-2-enoate.
What is the SMILES notation for 1-adamantyl 3-phenylprop-2-enoate?
The canonical SMILES for 1-adamantyl 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 3-phenylprop-2-enoate?
The InChIKey is QFNOPYTULISOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c20-18(7-6-14-4-2-1-3-5-14)21-19-11-15-8-16(12-19)10-17(9-15)13-19/h1-7,15-17H,8-13H2.
What are the key properties of 1-adamantyl 3-phenylprop-2-enoate?
1-adamantyl 3-phenylprop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-phenylprop-2-enoate is sourced from PubChem (CID 4049970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).