(4-ethylphenyl) adamantane-2-carboxylate

C19H24O2 — CID 140653905

IUPAC(4-ethylphenyl) adamantane-2-carboxylate
SMILESCCc1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H24O2/c1-2-12-3-5-17(6-4-12)21-19(20)18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,2,7-11H2,1H3
InChIKeyWVDXAMNFKQTYGB-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.23
Rot. Bonds3

About (4-ethylphenyl) adamantane-2-carboxylate

(4-ethylphenyl) adamantane-2-carboxylate (PubChem CID 140653905) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (4-ethylphenyl) adamantane-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) adamantane-2-carboxylate
PubChem CID140653905
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(4-ethylphenyl) adamantane-2-carboxylate
SMILESCCc1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H24O2/c1-2-12-3-5-17(6-4-12)21-19(20)18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,2,7-11H2,1H3
InChIKeyWVDXAMNFKQTYGB-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) adamantane-2-carboxylate?
The IUPAC name of (4-ethylphenyl) adamantane-2-carboxylate (CID 140653905) is (4-ethylphenyl) adamantane-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) adamantane-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) adamantane-2-carboxylate is CCc1ccc(OC(=O)C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of (4-ethylphenyl) adamantane-2-carboxylate?
The InChIKey is WVDXAMNFKQTYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-2-12-3-5-17(6-4-12)21-19(20)18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,2,7-11H2,1H3.
What are the key properties of (4-ethylphenyl) adamantane-2-carboxylate?
(4-ethylphenyl) adamantane-2-carboxylate 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 (4-ethylphenyl) adamantane-2-carboxylate is sourced from PubChem (CID 140653905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).