(2S,5R)-2,5-dibutoxyoxane

C13H26O3 — CID 2311827

IUPAC(2S,5R)-2,5-dibutoxyoxane
SMILESCCCCO[C@@H]1CC[C@@H](OCCCC)OC1
InChIInChI=1S/C13H26O3/c1-3-5-9-14-12-7-8-13(16-11-12)15-10-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyTWWXCLBSIXLPEP-OLZOCXBDSA-N
MW230.35 g/mol
LogP3.12
Rot. Bonds8

About (2S,5R)-2,5-dibutoxyoxane

(2S,5R)-2,5-dibutoxyoxane (PubChem CID 2311827) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is (2S,5R)-2,5-dibutoxyoxane.

Molecular Properties

Compound Name(2S,5R)-2,5-dibutoxyoxane
PubChem CID2311827
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name(2S,5R)-2,5-dibutoxyoxane
SMILESCCCCO[C@@H]1CC[C@@H](OCCCC)OC1
InChIInChI=1S/C13H26O3/c1-3-5-9-14-12-7-8-13(16-11-12)15-10-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyTWWXCLBSIXLPEP-OLZOCXBDSA-N
XLogP3.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethoxy)-5-propoxyoxane
CID 126611584
heptoxycyclopropane
CID 54099544
2-octacosoxyoxane
CID 11214102
2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane
CID 178065273
(4R)-2-butoxy-4-methyloxolane
CID 11789482
1-ethoxy-4-hexoxycyclohexane
CID 147022477
(3R,4S,6R)-6-butoxyoxane-3,4-diol
CID 101388444
(2R,4S)-2-butoxy-4-ethyloxolane
CID 131848104
(2S,4R)-2-butoxy-4-butyloxolane
CID 11264119
3-pentoxyoxane
CID 54336380
butoxycyclobutane
CID 54057236
2,5-dibutoxymorpholine
CID 20511445

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-dibutoxyoxane?
The IUPAC name of (2S,5R)-2,5-dibutoxyoxane (CID 2311827) is (2S,5R)-2,5-dibutoxyoxane.
What is the SMILES notation for (2S,5R)-2,5-dibutoxyoxane?
The canonical SMILES for (2S,5R)-2,5-dibutoxyoxane is CCCCO[C@@H]1CC[C@@H](OCCCC)OC1.
What is the InChIKey of (2S,5R)-2,5-dibutoxyoxane?
The InChIKey is TWWXCLBSIXLPEP-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-9-14-12-7-8-13(16-11-12)15-10-6-4-2/h12-13H,3-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-2,5-dibutoxyoxane?
(2S,5R)-2,5-dibutoxyoxane has a molecular weight of 230.35 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dibutoxyoxane is sourced from PubChem (CID 2311827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).