1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol

C12H26O6 — CID 90731721

IUPAC1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol
SMILESCCCOCC(O)C(CO)(OC)C(O)COCC
InChIInChI=1S/C12H26O6/c1-4-6-18-8-11(15)12(9-13,16-3)10(14)7-17-5-2/h10-11,13-15H,4-9H2,1-3H3
InChIKeyVYGQATRVNAFVJB-UHFFFAOYSA-N
MW266.33 g/mol
LogP-0.45
Rot. Bonds11

About 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol

1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol (PubChem CID 90731721) has the molecular formula C12H26O6 and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol.

Molecular Properties

Compound Name1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol
PubChem CID90731721
Molecular FormulaC12H26O6
Molecular Weight266.33 g/mol
Exact Mass266.17
IUPAC Name1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol
SMILESCCCOCC(O)C(CO)(OC)C(O)COCC
InChIInChI=1S/C12H26O6/c1-4-6-18-8-11(15)12(9-13,16-3)10(14)7-17-5-2/h10-11,13-15H,4-9H2,1-3H3
InChIKeyVYGQATRVNAFVJB-UHFFFAOYSA-N
XLogP-0.45
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-propoxybutan-2-ol
CID 20658603
1-ethoxy-3-methoxy-3-methylbutan-2-ol
CID 79575165
1-ethoxy-4-propoxybutan-2-ol
CID 105111761
3-(dimethylamino)-3-methyl-1-propoxybutan-2-ol
CID 79567325
3-(diethylamino)-3-methyl-1-propoxybutan-2-ol
CID 79567595
3-ethyl-1-propoxy-3-pyrrolidin-1-ylpentan-2-ol
CID 79573999
1-[2-(3-ethoxy-2-hydroxypropoxy)ethoxy]butan-2-ol
CID 89027633
3-(diethylamino)-3-methyl-1-propoxypentan-2-ol
CID 79567055
1-ethoxy-2-methylpropane;1-propoxypropane
CID 174535854
1-ethoxypentan-2-ol
CID 21201051
1-ethoxy-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 63934385
1-ethoxy-N-methyl-3-propoxypropan-2-amine
CID 79574489

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol?
The IUPAC name of 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol (CID 90731721) is 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol.
What is the SMILES notation for 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol?
The canonical SMILES for 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol is CCCOCC(O)C(CO)(OC)C(O)COCC.
What is the InChIKey of 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol?
The InChIKey is VYGQATRVNAFVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O6/c1-4-6-18-8-11(15)12(9-13,16-3)10(14)7-17-5-2/h10-11,13-15H,4-9H2,1-3H3.
What are the key properties of 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol?
1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol has a molecular weight of 266.33 g/mol, XLogP of -0.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(hydroxymethyl)-3-methoxy-5-propoxypentane-2,4-diol is sourced from PubChem (CID 90731721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).