[[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate

C17H23NO6 — CID 91298674

IUPAC[[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate
SMILESCCCC(=O)ONC(=O)OC1CCC(c2ccc(O)cc2O)CC1
InChIInChI=1S/C17H23NO6/c1-2-3-16(21)24-18-17(22)23-13-7-4-11(5-8-13)14-9-6-12(19)10-15(14)20/h6,9-11,13,19-20H,2-5,7-8H2,1H3,(H,18,22)
InChIKeyPRLHKPTUCAMTJN-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.11
Rot. Bonds4

About [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate

[[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate (PubChem CID 91298674) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate.

Molecular Properties

Compound Name[[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate
PubChem CID91298674
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate
SMILESCCCC(=O)ONC(=O)OC1CCC(c2ccc(O)cc2O)CC1
InChIInChI=1S/C17H23NO6/c1-2-3-16(21)24-18-17(22)23-13-7-4-11(5-8-13)14-9-6-12(19)10-15(14)20/h6,9-11,13,19-20H,2-5,7-8H2,1H3,(H,18,22)
InChIKeyPRLHKPTUCAMTJN-UHFFFAOYSA-N
XLogP3.11
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate?
The IUPAC name of [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate (CID 91298674) is [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate.
What is the SMILES notation for [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate?
The canonical SMILES for [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate is CCCC(=O)ONC(=O)OC1CCC(c2ccc(O)cc2O)CC1.
What is the InChIKey of [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate?
The InChIKey is PRLHKPTUCAMTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-2-3-16(21)24-18-17(22)23-13-7-4-11(5-8-13)14-9-6-12(19)10-15(14)20/h6,9-11,13,19-20H,2-5,7-8H2,1H3,(H,18,22).
What are the key properties of [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate?
[[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate has a molecular weight of 337.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,4-dihydroxyphenyl)cyclohexyl]oxycarbonylamino] butanoate is sourced from PubChem (CID 91298674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).