ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate

C16H31NO4 — CID 107853714

IUPACethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCCCCCO)CC1
InChIInChI=1S/C16H31NO4/c1-2-21-15(19)14-7-9-16(20,10-8-14)13-17-11-5-3-4-6-12-18/h14,17-18,20H,2-13H2,1H3
InChIKeyKMIHBXLMAIXKMF-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.61
Rot. Bonds10

About ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate (PubChem CID 107853714) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
PubChem CID107853714
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CNCCCCCCO)CC1
InChIInChI=1S/C16H31NO4/c1-2-21-15(19)14-7-9-16(20,10-8-14)13-17-11-5-3-4-6-12-18/h14,17-18,20H,2-13H2,1H3
InChIKeyKMIHBXLMAIXKMF-UHFFFAOYSA-N
XLogP1.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-4-[(4-methylsulfanylbutylamino)methyl]cyclohexane-1-carboxylate
CID 106499747
ethyl 4-hydroxy-4-[(prop-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106498924
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
ethyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499098
ethyl 4-hydroxy-4-[(3-methylbut-2-enylamino)methyl]cyclohexane-1-carboxylate
CID 106190532
4-ethyl-1-[(4-hydroxybutylamino)methyl]cyclohexan-1-ol
CID 65118737
ethyl 4-hydroxy-4-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]cyclohexane-1-carboxylate
CID 106499144
ethyl 4-[(cyclopentylamino)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498940
ethyl 4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylate
CID 106498918
ethyl 4-hydroxy-4-[(piperidin-1-ylamino)methyl]cyclohexane-1-carboxylate
CID 106499676
1-[(5-hydroxypentylamino)methyl]cyclopentan-1-ol
CID 65111515
ethyl 4-[[(3,3-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate (CID 107853714) is ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CNCCCCCCO)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is KMIHBXLMAIXKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-2-21-15(19)14-7-9-16(20,10-8-14)13-17-11-5-3-4-6-12-18/h14,17-18,20H,2-13H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(6-hydroxyhexylamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 107853714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).