ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol

C13H28O5 — CID 145127293

IUPACethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
SMILESCC.CCCCCOC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C11H22O5.C2H6/c1-2-3-4-5-15-10-6-8(13)11(14)9(7-12)16-10;1-2/h8-14H,2-7H2,1H3;1-2H3
InChIKeyQITORWKQWRMKRM-UHFFFAOYSA-N
MW264.36 g/mol
LogP1.05
Rot. Bonds6

About ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol

ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol (PubChem CID 145127293) has the molecular formula C13H28O5 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol.

Molecular Properties

Compound Nameethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
PubChem CID145127293
Molecular FormulaC13H28O5
Molecular Weight264.36 g/mol
Exact Mass264.19
IUPAC Nameethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
SMILESCC.CCCCCOC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C11H22O5.C2H6/c1-2-3-4-5-15-10-6-8(13)11(14)9(7-12)16-10;1-2/h8-14H,2-7H2,1H3;1-2H3
InChIKeyQITORWKQWRMKRM-UHFFFAOYSA-N
XLogP1.05
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
(2R,3S,4S,5S,6S)-2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-octoxyoxane-3,4,5-triol
CID 102216909
6-(6-aminohexoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 123961966
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 178052000
5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 172627567
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
N-butyl-2-[2-[2-[2-[(4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetamide
CID 166695265
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934

Frequently Asked Questions

What is the IUPAC name of ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol?
The IUPAC name of ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol (CID 145127293) is ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol.
What is the SMILES notation for ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol?
The canonical SMILES for ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol is CC.CCCCCOC1CC(O)C(O)C(CO)O1.
What is the InChIKey of ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol?
The InChIKey is QITORWKQWRMKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5.C2H6/c1-2-3-4-5-15-10-6-8(13)11(14)9(7-12)16-10;1-2/h8-14H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol?
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol has a molecular weight of 264.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol is sourced from PubChem (CID 145127293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).