2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol

C18H33NO4 — CID 169451722

IUPAC2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol
SMILESCCCN(CC)CC1COC2(C=CC(C(C)(CO)CO)CC2)O1
InChIInChI=1S/C18H33NO4/c1-4-10-19(5-2)11-16-12-22-18(23-16)8-6-15(7-9-18)17(3,13-20)14-21/h6,8,15-16,20-21H,4-5,7,9-14H2,1-3H3
InChIKeyMRYNQRKIJDPPIL-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.79
Rot. Bonds8

About 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol

2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol (PubChem CID 169451722) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol
PubChem CID169451722
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol
SMILESCCCN(CC)CC1COC2(C=CC(C(C)(CO)CO)CC2)O1
InChIInChI=1S/C18H33NO4/c1-4-10-19(5-2)11-16-12-22-18(23-16)8-6-15(7-9-18)17(3,13-20)14-21/h6,8,15-16,20-21H,4-5,7,9-14H2,1-3H3
InChIKeyMRYNQRKIJDPPIL-UHFFFAOYSA-N
XLogP1.79
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[ethyl(propyl)amino]methyl]-8-(1-hydroxy-2-methylpropan-2-yl)-1,4-dioxaspiro[4.5]dec-6-en-6-ol
CID 169451947
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
3-[(5,5-dimethyloxolan-2-yl)methyl-ethylamino]propan-1-ol
CID 116523456
2-cyclopropyl-3-(5,5-dimethyloxolan-2-yl)-2-methylpropan-1-ol
CID 116525154
2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476285
1-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-N,N-dimethylmethanamine
CID 142064985
3-[ethyl(propyl)amino]-2,2-dimethylpropan-1-ol
CID 62270214
1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-ethylamino]-1-hydroxypropan-2-one
CID 169451451
N'-[(5,5-dimethyloxolan-2-yl)methyl]-N'-propylethane-1,2-diamine
CID 116520960
3-[(dipropylamino)methyl]oxan-4-ol
CID 103061158
N,N,N'-triethyl-N'-(oxiran-2-ylmethyl)propane-1,3-diamine
CID 102992625

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol (CID 169451722) is 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol is CCCN(CC)CC1COC2(C=CC(C(C)(CO)CO)CC2)O1.
What is the InChIKey of 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol?
The InChIKey is MRYNQRKIJDPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO4/c1-4-10-19(5-2)11-16-12-22-18(23-16)8-6-15(7-9-18)17(3,13-20)14-21/h6,8,15-16,20-21H,4-5,7,9-14H2,1-3H3.
What are the key properties of 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol?
2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol has a molecular weight of 327.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 169451722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).