butane-1,1-diol;carbonic acid

C5H12O5 — CID 88634618

IUPACbutane-1,1-diol;carbonic acid
SMILESCCCC(O)O.O=C(O)O
InChIInChI=1S/C4H10O2.CH2O3/c1-2-3-4(5)6;2-1(3)4/h4-6H,2-3H2,1H3;(H2,2,3,4)
InChIKeyUOSMUCBDKZXJBL-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.32
Rot. Bonds2

About butane-1,1-diol;carbonic acid

butane-1,1-diol;carbonic acid (PubChem CID 88634618) has the molecular formula C5H12O5 and a molecular weight of 152.15 g/mol. Its IUPAC name is butane-1,1-diol;carbonic acid.

Molecular Properties

Compound Namebutane-1,1-diol;carbonic acid
PubChem CID88634618
Molecular FormulaC5H12O5
Molecular Weight152.15 g/mol
Exact Mass152.07
IUPAC Namebutane-1,1-diol;carbonic acid
SMILESCCCC(O)O.O=C(O)O
InChIInChI=1S/C4H10O2.CH2O3/c1-2-3-4(5)6;2-1(3)4/h4-6H,2-3H2,1H3;(H2,2,3,4)
InChIKeyUOSMUCBDKZXJBL-UHFFFAOYSA-N
XLogP0.32
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;oxotin
CID 175410549
butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane;butane-1,1-diol
CID 87427051
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
CID 87142167
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
CID 174211945
butane-1,1-diol;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;carbonic acid?
The IUPAC name of butane-1,1-diol;carbonic acid (CID 88634618) is butane-1,1-diol;carbonic acid.
What is the SMILES notation for butane-1,1-diol;carbonic acid?
The canonical SMILES for butane-1,1-diol;carbonic acid is CCCC(O)O.O=C(O)O.
What is the InChIKey of butane-1,1-diol;carbonic acid?
The InChIKey is UOSMUCBDKZXJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.CH2O3/c1-2-3-4(5)6;2-1(3)4/h4-6H,2-3H2,1H3;(H2,2,3,4).
What are the key properties of butane-1,1-diol;carbonic acid?
butane-1,1-diol;carbonic acid has a molecular weight of 152.15 g/mol, XLogP of 0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;carbonic acid is sourced from PubChem (CID 88634618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).