ethyl 4-spiro[3.5]nonan-3-yloxybenzoate

C18H24O3 — CID 102950980

IUPACethyl 4-spiro[3.5]nonan-3-yloxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCC23CCCCC3)cc1
InChIInChI=1S/C18H24O3/c1-2-20-17(19)14-6-8-15(9-7-14)21-16-10-13-18(16)11-4-3-5-12-18/h6-9,16H,2-5,10-13H2,1H3
InChIKeyKTBOIFICGYZEON-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.36
Rot. Bonds4

About ethyl 4-spiro[3.5]nonan-3-yloxybenzoate

ethyl 4-spiro[3.5]nonan-3-yloxybenzoate (PubChem CID 102950980) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 4-spiro[3.5]nonan-3-yloxybenzoate.

Molecular Properties

Compound Nameethyl 4-spiro[3.5]nonan-3-yloxybenzoate
PubChem CID102950980
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nameethyl 4-spiro[3.5]nonan-3-yloxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCC23CCCCC3)cc1
InChIInChI=1S/C18H24O3/c1-2-20-17(19)14-6-8-15(9-7-14)21-16-10-13-18(16)11-4-3-5-12-18/h6-9,16H,2-5,10-13H2,1H3
InChIKeyKTBOIFICGYZEON-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-methoxybenzoate;hydrochloride
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ethyl 4-[(R)-cyclohexyl(hydroxy)methyl]benzoate
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ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
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(4-cyclopropyloxyphenyl)-(1-methylcyclohexyl)methanone
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-spiro[3.5]nonan-3-yloxybenzoate?
The IUPAC name of ethyl 4-spiro[3.5]nonan-3-yloxybenzoate (CID 102950980) is ethyl 4-spiro[3.5]nonan-3-yloxybenzoate.
What is the SMILES notation for ethyl 4-spiro[3.5]nonan-3-yloxybenzoate?
The canonical SMILES for ethyl 4-spiro[3.5]nonan-3-yloxybenzoate is CCOC(=O)c1ccc(OC2CCC23CCCCC3)cc1.
What is the InChIKey of ethyl 4-spiro[3.5]nonan-3-yloxybenzoate?
The InChIKey is KTBOIFICGYZEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-20-17(19)14-6-8-15(9-7-14)21-16-10-13-18(16)11-4-3-5-12-18/h6-9,16H,2-5,10-13H2,1H3.
What are the key properties of ethyl 4-spiro[3.5]nonan-3-yloxybenzoate?
ethyl 4-spiro[3.5]nonan-3-yloxybenzoate has a molecular weight of 288.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-spiro[3.5]nonan-3-yloxybenzoate is sourced from PubChem (CID 102950980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).