3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol

C17H34O5 — CID 77157010

IUPAC3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
SMILESCCCCOCC1OC(O)C(OCCCC)C1OCCCC
InChIInChI=1S/C17H34O5/c1-4-7-10-19-13-14-15(20-11-8-5-2)16(17(18)22-14)21-12-9-6-3/h14-18H,4-13H2,1-3H3
InChIKeyKIANHVWOADXBKN-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.89
Rot. Bonds13

About 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol

3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol (PubChem CID 77157010) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
PubChem CID77157010
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
SMILESCCCCOCC1OC(O)C(OCCCC)C1OCCCC
InChIInChI=1S/C17H34O5/c1-4-7-10-19-13-14-15(20-11-8-5-2)16(17(18)22-14)21-12-9-6-3/h14-18H,4-13H2,1-3H3
InChIKeyKIANHVWOADXBKN-UHFFFAOYSA-N
XLogP2.89
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol?
The IUPAC name of 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol (CID 77157010) is 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol.
What is the SMILES notation for 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol?
The canonical SMILES for 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol is CCCCOCC1OC(O)C(OCCCC)C1OCCCC.
What is the InChIKey of 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol?
The InChIKey is KIANHVWOADXBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-4-7-10-19-13-14-15(20-11-8-5-2)16(17(18)22-14)21-12-9-6-3/h14-18H,4-13H2,1-3H3.
What are the key properties of 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol?
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol has a molecular weight of 318.45 g/mol, XLogP of 2.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol is sourced from PubChem (CID 77157010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).