5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine

C20H43N3O4 — CID 19956025

IUPAC5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine
SMILESCC(C)N=C(N)N.CCCCCOCC1OC(O)CCC1OCCCCC
InChIInChI=1S/C16H32O4.C4H11N3/c1-3-5-7-11-18-13-15-14(9-10-16(17)20-15)19-12-8-6-4-2;1-3(2)7-4(5)6/h14-17H,3-13H2,1-2H3;3H,1-2H3,(H4,5,6,7)
InChIKeyKRKYAGAWNSWXGE-UHFFFAOYSA-N
MW389.58 g/mol
LogP2.93
Rot. Bonds12

About 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine

5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine (PubChem CID 19956025) has the molecular formula C20H43N3O4 and a molecular weight of 389.58 g/mol. Its IUPAC name is 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine.

Molecular Properties

Compound Name5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine
PubChem CID19956025
Molecular FormulaC20H43N3O4
Molecular Weight389.58 g/mol
Exact Mass389.33
IUPAC Name5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine
SMILESCC(C)N=C(N)N.CCCCCOCC1OC(O)CCC1OCCCCC
InChIInChI=1S/C16H32O4.C4H11N3/c1-3-5-7-11-18-13-15-14(9-10-16(17)20-15)19-12-8-6-4-2;1-3(2)7-4(5)6/h14-17H,3-13H2,1-2H3;3H,1-2H3,(H4,5,6,7)
InChIKeyKRKYAGAWNSWXGE-UHFFFAOYSA-N
XLogP2.93
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 52.93
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'}

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Related Compounds

5-butoxy-6-(butoxymethyl)oxan-2-ol;2-ethylguanidine
CID 19956021
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
(4S,5R)-2-methoxy-4-pentoxy-5-(pentoxymethyl)oxolan-2-ol
CID 87604924
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2S,3R,4S)-4-amino-2-(nonoxymethyl)oxolan-3-ol
CID 132525337
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
4-pentoxycyclohexane-1,3-diamine
CID 139764970

Frequently Asked Questions

What is the IUPAC name of 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine?
The IUPAC name of 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine (CID 19956025) is 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine.
What is the SMILES notation for 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine?
The canonical SMILES for 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine is CC(C)N=C(N)N.CCCCCOCC1OC(O)CCC1OCCCCC.
What is the InChIKey of 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine?
The InChIKey is KRKYAGAWNSWXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4.C4H11N3/c1-3-5-7-11-18-13-15-14(9-10-16(17)20-15)19-12-8-6-4-2;1-3(2)7-4(5)6/h14-17H,3-13H2,1-2H3;3H,1-2H3,(H4,5,6,7).
What are the key properties of 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine?
5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine has a molecular weight of 389.58 g/mol, XLogP of 2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentoxy-6-(pentoxymethyl)oxan-2-ol;2-propan-2-ylguanidine is sourced from PubChem (CID 19956025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).