1-anthracen-1-ylethyl 2,2-dimethylpropanoate

C21H22O2 — CID 148923843

IUPAC1-anthracen-1-ylethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H22O2/c1-14(23-20(22)21(2,3)4)18-11-7-10-17-12-15-8-5-6-9-16(15)13-19(17)18/h5-14H,1-4H3
InChIKeyPKPKUDWSGCSHAO-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.64
Rot. Bonds2

About 1-anthracen-1-ylethyl 2,2-dimethylpropanoate

1-anthracen-1-ylethyl 2,2-dimethylpropanoate (PubChem CID 148923843) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-anthracen-1-ylethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-anthracen-1-ylethyl 2,2-dimethylpropanoate
PubChem CID148923843
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name1-anthracen-1-ylethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C21H22O2/c1-14(23-20(22)21(2,3)4)18-11-7-10-17-12-15-8-5-6-9-16(15)13-19(17)18/h5-14H,1-4H3
InChIKeyPKPKUDWSGCSHAO-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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nigerapyrone A
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Methyl 9-anthracenecarboxylate
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(2R)-2-naphthalen-1-yl-2,3-dihydropyran-6-one
CID 44570283
(2R)-2-(2-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570285
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CID 27876

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-1-ylethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-anthracen-1-ylethyl 2,2-dimethylpropanoate (CID 148923843) is 1-anthracen-1-ylethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-anthracen-1-ylethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-anthracen-1-ylethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)c1cccc2cc3ccccc3cc12.
What is the InChIKey of 1-anthracen-1-ylethyl 2,2-dimethylpropanoate?
The InChIKey is PKPKUDWSGCSHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-14(23-20(22)21(2,3)4)18-11-7-10-17-12-15-8-5-6-9-16(15)13-19(17)18/h5-14H,1-4H3.
What are the key properties of 1-anthracen-1-ylethyl 2,2-dimethylpropanoate?
1-anthracen-1-ylethyl 2,2-dimethylpropanoate has a molecular weight of 306.41 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-1-ylethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 148923843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).