3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol

C18H33NO4 — CID 169451621

IUPAC3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol
SMILESC=C(O)CN(CC1COC2(CCC(C(C)(C)C)CC2)O1)C(C)O
InChIInChI=1S/C18H33NO4/c1-13(20)10-19(14(2)21)11-16-12-22-18(23-16)8-6-15(7-9-18)17(3,4)5/h14-16,20-21H,1,6-12H2,2-5H3
InChIKeyAHFNNEODIGBSBO-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.05
Rot. Bonds5

About 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol

3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol (PubChem CID 169451621) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol
PubChem CID169451621
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol
SMILESC=C(O)CN(CC1COC2(CCC(C(C)(C)C)CC2)O1)C(C)O
InChIInChI=1S/C18H33NO4/c1-13(20)10-19(14(2)21)11-16-12-22-18(23-16)8-6-15(7-9-18)17(3,4)5/h14-16,20-21H,1,6-12H2,2-5H3
InChIKeyAHFNNEODIGBSBO-UHFFFAOYSA-N
XLogP3.05
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-ethylamino]-1-hydroxypropan-2-one
CID 169451451
1-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-N,N-dimethylmethanamine
CID 142064985
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane
CID 174604657
(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol
CID 169451826
1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one
CID 169451637
N-ethyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]cyclohexanamine
CID 14990334
1-[4-tert-butyl-1-(hydroxymethyl)cyclohexyl]propan-2-ol
CID 13229863
2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476285
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]morpholine
CID 14990428
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]-2,6-dimethylmorpholine
CID 14990429
(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 55263052
1-[2-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-3-ethylpiperidine
CID 14990401

Frequently Asked Questions

What is the IUPAC name of 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol?
The IUPAC name of 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol (CID 169451621) is 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol.
What is the SMILES notation for 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol?
The canonical SMILES for 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol is C=C(O)CN(CC1COC2(CCC(C(C)(C)C)CC2)O1)C(C)O.
What is the InChIKey of 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol?
The InChIKey is AHFNNEODIGBSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-13(20)10-19(14(2)21)11-16-12-22-18(23-16)8-6-15(7-9-18)17(3,4)5/h14-16,20-21H,1,6-12H2,2-5H3.
What are the key properties of 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol?
3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol has a molecular weight of 327.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol is sourced from PubChem (CID 169451621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).