ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol

C13H28O4 — CID 144803967

IUPACethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol
SMILESCC.CCCOCC1(CO)COC(CC)OC1
InChIInChI=1S/C11H22O4.C2H6/c1-3-5-13-7-11(6-12)8-14-10(4-2)15-9-11;1-2/h10,12H,3-9H2,1-2H3;1-2H3
InChIKeyBSOWECSRVKUUKU-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.20
Rot. Bonds6

About ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol

ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol (PubChem CID 144803967) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol.

Molecular Properties

Compound Nameethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol
PubChem CID144803967
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Nameethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol
SMILESCC.CCCOCC1(CO)COC(CC)OC1
InChIInChI=1S/C11H22O4.C2H6/c1-3-5-13-7-11(6-12)8-14-10(4-2)15-9-11;1-2/h10,12H,3-9H2,1-2H3;1-2H3
InChIKeyBSOWECSRVKUUKU-UHFFFAOYSA-N
XLogP2.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol?
The IUPAC name of ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol (CID 144803967) is ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol.
What is the SMILES notation for ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol?
The canonical SMILES for ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol is CC.CCCOCC1(CO)COC(CC)OC1.
What is the InChIKey of ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol?
The InChIKey is BSOWECSRVKUUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4.C2H6/c1-3-5-13-7-11(6-12)8-14-10(4-2)15-9-11;1-2/h10,12H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol?
ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol has a molecular weight of 248.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-ethyl-5-(propoxymethyl)-1,3-dioxan-5-yl]methanol is sourced from PubChem (CID 144803967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).