(3-phenyl-1-adamantyl) propanoate

C19H24O2 — CID 174574955

IUPAC(3-phenyl-1-adamantyl) propanoate
SMILESCCC(=O)OC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H24O2/c1-2-17(20)21-19-11-14-8-15(12-19)10-18(9-14,13-19)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3
InChIKeyYUMKBCVIQNGUOH-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.23
Rot. Bonds3

About (3-phenyl-1-adamantyl) propanoate

(3-phenyl-1-adamantyl) propanoate (PubChem CID 174574955) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3-phenyl-1-adamantyl) propanoate.

Molecular Properties

Compound Name(3-phenyl-1-adamantyl) propanoate
PubChem CID174574955
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(3-phenyl-1-adamantyl) propanoate
SMILESCCC(=O)OC12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C19H24O2/c1-2-17(20)21-19-11-14-8-15(12-19)10-18(9-14,13-19)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3
InChIKeyYUMKBCVIQNGUOH-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1-adamantyl) propanoate?
The IUPAC name of (3-phenyl-1-adamantyl) propanoate (CID 174574955) is (3-phenyl-1-adamantyl) propanoate.
What is the SMILES notation for (3-phenyl-1-adamantyl) propanoate?
The canonical SMILES for (3-phenyl-1-adamantyl) propanoate is CCC(=O)OC12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of (3-phenyl-1-adamantyl) propanoate?
The InChIKey is YUMKBCVIQNGUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-2-17(20)21-19-11-14-8-15(12-19)10-18(9-14,13-19)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3.
What are the key properties of (3-phenyl-1-adamantyl) propanoate?
(3-phenyl-1-adamantyl) propanoate has a molecular weight of 284.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1-adamantyl) propanoate is sourced from PubChem (CID 174574955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).