butane-1,1-diol;ethane-1,1-diol

C6H16O4 — CID 21187125

IUPACbutane-1,1-diol;ethane-1,1-diol
SMILESCC(O)O.CCCC(O)O
InChIInChI=1S/C4H10O2.C2H6O2/c1-2-3-4(5)6;1-2(3)4/h4-6H,2-3H2,1H3;2-4H,1H3
InChIKeyAKMJCYDYMXGYCU-UHFFFAOYSA-N
MW152.19 g/mol
LogP-0.59
Rot. Bonds2

About butane-1,1-diol;ethane-1,1-diol

butane-1,1-diol;ethane-1,1-diol (PubChem CID 21187125) has the molecular formula C6H16O4 and a molecular weight of 152.19 g/mol. Its IUPAC name is butane-1,1-diol;ethane-1,1-diol.

Molecular Properties

Compound Namebutane-1,1-diol;ethane-1,1-diol
PubChem CID21187125
Molecular FormulaC6H16O4
Molecular Weight152.19 g/mol
Exact Mass152.10
IUPAC Namebutane-1,1-diol;ethane-1,1-diol
SMILESCC(O)O.CCCC(O)O
InChIInChI=1S/C4H10O2.C2H6O2/c1-2-3-4(5)6;1-2(3)4/h4-6H,2-3H2,1H3;2-4H,1H3
InChIKeyAKMJCYDYMXGYCU-UHFFFAOYSA-N
XLogP-0.59
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 165788
CID 165788
CID 17775877
CID 17775877
CID 21201039
CID 21201039
CID 15139991
CID 15139991
CID 73322637
CID 73322637
CID 87459661
CID 87459661
CID 5247405
CID 5247405
CID 87222669
CID 87222669
CID 173465299
CID 173465299
CID 129657686
CID 129657686
CID 10081723
CID 10081723
CID 13099713
CID 13099713

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;ethane-1,1-diol?
The IUPAC name of butane-1,1-diol;ethane-1,1-diol (CID 21187125) is butane-1,1-diol;ethane-1,1-diol.
What is the SMILES notation for butane-1,1-diol;ethane-1,1-diol?
The canonical SMILES for butane-1,1-diol;ethane-1,1-diol is CC(O)O.CCCC(O)O.
What is the InChIKey of butane-1,1-diol;ethane-1,1-diol?
The InChIKey is AKMJCYDYMXGYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C2H6O2/c1-2-3-4(5)6;1-2(3)4/h4-6H,2-3H2,1H3;2-4H,1H3.
What are the key properties of butane-1,1-diol;ethane-1,1-diol?
butane-1,1-diol;ethane-1,1-diol has a molecular weight of 152.19 g/mol, XLogP of -0.59, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;ethane-1,1-diol is sourced from PubChem (CID 21187125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).