5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine

C17H37N3O4 — CID 19956021

IUPAC5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine
SMILESCCCCOCC1OC(O)CCC1OCCCC.CCN=C(N)N
InChIInChI=1S/C14H28O4.C3H9N3/c1-3-5-9-16-11-13-12(17-10-6-4-2)7-8-14(15)18-13;1-2-6-3(4)5/h12-15H,3-11H2,1-2H3;2H2,1H3,(H4,4,5,6)
InChIKeyGCTVZWHYXVTQQZ-UHFFFAOYSA-N
MW347.50 g/mol
LogP1.77
Rot. Bonds10

About 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine

5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine (PubChem CID 19956021) has the molecular formula C17H37N3O4 and a molecular weight of 347.50 g/mol. Its IUPAC name is 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine.

Molecular Properties

Compound Name5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine
PubChem CID19956021
Molecular FormulaC17H37N3O4
Molecular Weight347.50 g/mol
Exact Mass347.28
IUPAC Name5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine
SMILESCCCCOCC1OC(O)CCC1OCCCC.CCN=C(N)N
InChIInChI=1S/C14H28O4.C3H9N3/c1-3-5-9-16-11-13-12(17-10-6-4-2)7-8-14(15)18-13;1-2-6-3(4)5/h12-15H,3-11H2,1-2H3;2H2,1H3,(H4,4,5,6)
InChIKeyGCTVZWHYXVTQQZ-UHFFFAOYSA-N
XLogP1.77
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine 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

5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine
CID 19956025
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
2-butoxycyclobutan-1-ol
CID 123438323
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
(4S,5R)-2-methoxy-4-pentoxy-5-(pentoxymethyl)oxolan-2-ol
CID 87604924
(4S,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)oxaphosphinan-2-ium 2-oxide
CID 71039148
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine?
The IUPAC name of 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine (CID 19956021) is 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine.
What is the SMILES notation for 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine?
The canonical SMILES for 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine is CCCCOCC1OC(O)CCC1OCCCC.CCN=C(N)N.
What is the InChIKey of 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine?
The InChIKey is GCTVZWHYXVTQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4.C3H9N3/c1-3-5-9-16-11-13-12(17-10-6-4-2)7-8-14(15)18-13;1-2-6-3(4)5/h12-15H,3-11H2,1-2H3;2H2,1H3,(H4,4,5,6).
What are the key properties of 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine?
5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine has a molecular weight of 347.50 g/mol, XLogP of 1.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine is sourced from PubChem (CID 19956021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).