(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol

C18H33NO4 — CID 169451826

IUPAC(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol
SMILESCCCN(CC1COC2(CCC(C(C)(C)C)CC2)O1)/C(O)=C/O
InChIInChI=1S/C18H33NO4/c1-5-10-19(16(21)12-20)11-15-13-22-18(23-15)8-6-14(7-9-18)17(2,3)4/h12,14-15,20-21H,5-11,13H2,1-4H3/b16-12-
InChIKeyDISMRTGLVUUREE-VBKFSLOCSA-N
MW327.47 g/mol
LogP3.96
Rot. Bonds5

About (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol

(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol (PubChem CID 169451826) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol.

Molecular Properties

Compound Name(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol
PubChem CID169451826
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol
SMILESCCCN(CC1COC2(CCC(C(C)(C)C)CC2)O1)/C(O)=C/O
InChIInChI=1S/C18H33NO4/c1-5-10-19(16(21)12-20)11-15-13-22-18(23-15)8-6-14(7-9-18)17(2,3)4/h12,14-15,20-21H,5-11,13H2,1-4H3/b16-12-
InChIKeyDISMRTGLVUUREE-VBKFSLOCSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane
CID 174604657
1-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-N,N-dimethylmethanamine
CID 142064985
3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol
CID 169451621
1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-ethylamino]-1-hydroxypropan-2-one
CID 169451451
1-[2-[8-(2-methylpentan-2-yl)-1,4-dioxaspiro[4.5]decan-3-yl]ethyl]pyrrolidine
CID 14990393
1-[2-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-3-ethylpiperidine
CID 14990401
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]morpholine
CID 14990428
1-[3-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)propyl]-2-ethylpiperidine
CID 14990477
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]-2,6-dimethylmorpholine
CID 14990429
N-ethyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]cyclohexanamine
CID 14990334
1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one
CID 169451637
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol?
The IUPAC name of (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol (CID 169451826) is (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol.
What is the SMILES notation for (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol?
The canonical SMILES for (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol is CCCN(CC1COC2(CCC(C(C)(C)C)CC2)O1)/C(O)=C/O.
What is the InChIKey of (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol?
The InChIKey is DISMRTGLVUUREE-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H33NO4/c1-5-10-19(16(21)12-20)11-15-13-22-18(23-15)8-6-14(7-9-18)17(2,3)4/h12,14-15,20-21H,5-11,13H2,1-4H3/b16-12-.
What are the key properties of (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol?
(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol has a molecular weight of 327.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol is sourced from PubChem (CID 169451826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).