1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid

C6H20O11P2 — CID 175300111

IUPAC1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid
SMILESCCC(O)COCCO.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H14O3.2H3O4P/c1-2-6(8)5-9-4-3-7;2*1-5(2,3)4/h6-8H,2-5H2,1H3;2*(H3,1,2,3,4)
InChIKeyWRJVSBSKRFVDSD-UHFFFAOYSA-N
MW330.16 g/mol
LogP-2.09
Rot. Bonds5

About 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid

1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid (PubChem CID 175300111) has the molecular formula C6H20O11P2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid.

Molecular Properties

Compound Name1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid
PubChem CID175300111
Molecular FormulaC6H20O11P2
Molecular Weight330.16 g/mol
Exact Mass330.05
IUPAC Name1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid
SMILESCCC(O)COCCO.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C6H14O3.2H3O4P/c1-2-6(8)5-9-4-3-7;2*1-5(2,3)4/h6-8H,2-5H2,1H3;2*(H3,1,2,3,4)
InChIKeyWRJVSBSKRFVDSD-UHFFFAOYSA-N
XLogP-2.09
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.16
LogP ≤ 5-2.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethoxy)butan-2-ol;prop-2-enoic acid
CID 87077863
1-(2-fluoroethoxy)butan-2-ol
CID 58952834
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
1-(2-methoxyethoxy)butan-2-ol
CID 20514540
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-ol
CID 104564611
1-[2-(2-hydroxyethoxy)ethoxy]butan-2-ol;methyl prop-2-enoate
CID 158671182
difluorophosphinic acid;1-[2-(2-hydroxyethoxy)ethoxy]pent-4-yn-2-ol
CID 175359209
diethyl hydrogen phosphate;1-(2-hydroxybutoxy)butan-2-ol;1-[2-(2-hydroxybutoxy)ethoxy]butan-2-ol;methane;1-propoxypropane
CID 157391095
(2R)-1-butoxybutan-2-ol
CID 27255938
1-[2-(3-ethoxy-2-hydroxypropoxy)ethoxy]butan-2-ol
CID 89027633
1-[2-(2-methylpropoxy)ethoxy]butan-2-ol
CID 106448685
(2-hydroxy-3-propoxypropyl)phosphonic acid
CID 174615667

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid?
The IUPAC name of 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid (CID 175300111) is 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid.
What is the SMILES notation for 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid?
The canonical SMILES for 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid is CCC(O)COCCO.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid?
The InChIKey is WRJVSBSKRFVDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2H3O4P/c1-2-6(8)5-9-4-3-7;2*1-5(2,3)4/h6-8H,2-5H2,1H3;2*(H3,1,2,3,4).
What are the key properties of 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid?
1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid has a molecular weight of 330.16 g/mol, XLogP of -2.09, 5 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxy)butan-2-ol;phosphoric acid is sourced from PubChem (CID 175300111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).