butan-1-ol;phosphoric acid

C4H13O5P — CID 3033844

IUPACbutan-1-ol;phosphoric acid
SMILESCCCCO.O=P(O)(O)O
InChIInChI=1S/C4H10O.H3O4P/c1-2-3-4-5;1-5(2,3)4/h5H,2-4H2,1H3;(H3,1,2,3,4)
InChIKeyFJTUUPVRIANHEX-UHFFFAOYSA-N
MW172.12 g/mol
LogP-0.15
Rot. Bonds2

About butan-1-ol;phosphoric acid

butan-1-ol;phosphoric acid (PubChem CID 3033844) has the molecular formula C4H13O5P and a molecular weight of 172.12 g/mol. Its IUPAC name is butan-1-ol;phosphoric acid.

Molecular Properties

Compound Namebutan-1-ol;phosphoric acid
PubChem CID3033844
Molecular FormulaC4H13O5P
Molecular Weight172.12 g/mol
Exact Mass172.05
IUPAC Namebutan-1-ol;phosphoric acid
SMILESCCCCO.O=P(O)(O)O
InChIInChI=1S/C4H10O.H3O4P/c1-2-3-4-5;1-5(2,3)4/h5H,2-4H2,1H3;(H3,1,2,3,4)
InChIKeyFJTUUPVRIANHEX-UHFFFAOYSA-N
XLogP-0.15
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.12
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Monobutyl phosphate
CID 15389
Acid butyl phosphate
CID 22600852
[(1s)-1-Hydroxypropyl]phosphonic Acid
CID 71297190
(4-Hydroxybutyl)phosphonic acid
CID 17971710
[(2R)-1-hydroxypropan-2-yl]phosphonic acid
CID 153806433
Dimethyl 1-hydroxybutylphosphonate
CID 573521
1-Hydroxybutylphosphonic acid
CID 12534398
[(1r)-1-Hydroxypropyl]phosphonic Acid
CID 52950093
1-Dimethoxyphosphorylpropan-1-ol
CID 12495975
(1-Hydroxypropyl)phosphonic acid
CID 12625401
(1-Hydroxypropan-2-yl)phosphonicacid
CID 13693559
Dibutyl 4-hydroxybutyl phosphate
CID 14671140

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;phosphoric acid?
The IUPAC name of butan-1-ol;phosphoric acid (CID 3033844) is butan-1-ol;phosphoric acid.
What is the SMILES notation for butan-1-ol;phosphoric acid?
The canonical SMILES for butan-1-ol;phosphoric acid is CCCCO.O=P(O)(O)O.
What is the InChIKey of butan-1-ol;phosphoric acid?
The InChIKey is FJTUUPVRIANHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.H3O4P/c1-2-3-4-5;1-5(2,3)4/h5H,2-4H2,1H3;(H3,1,2,3,4).
What are the key properties of butan-1-ol;phosphoric acid?
butan-1-ol;phosphoric acid has a molecular weight of 172.12 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;phosphoric acid is sourced from PubChem (CID 3033844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).