bis(benzene-1,4-diol);carbonic acid;propane

C19H30O7 — CID 70469220

IUPACbis(benzene-1,4-diol);carbonic acid;propane
SMILESCCC.CCC.O=C(O)O.Oc1ccc(O)cc1.Oc1ccc(O)cc1
InChIInChI=1S/2C6H6O2.2C3H8.CH2O3/c2*7-5-1-2-6(8)4-3-5;2*1-3-2;2-1(3)4/h2*1-4,7-8H;2*3H2,1-2H3;(H2,2,3,4)
InChIKeyDUSJAVBCFBHUIB-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.25
Rot. Bonds

About bis(benzene-1,4-diol);carbonic acid;propane

bis(benzene-1,4-diol);carbonic acid;propane (PubChem CID 70469220) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is bis(benzene-1,4-diol);carbonic acid;propane.

Molecular Properties

Compound Namebis(benzene-1,4-diol);carbonic acid;propane
PubChem CID70469220
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namebis(benzene-1,4-diol);carbonic acid;propane
SMILESCCC.CCC.O=C(O)O.Oc1ccc(O)cc1.Oc1ccc(O)cc1
InChIInChI=1S/2C6H6O2.2C3H8.CH2O3/c2*7-5-1-2-6(8)4-3-5;2*1-3-2;2-1(3)4/h2*1-4,7-8H;2*3H2,1-2H3;(H2,2,3,4)
InChIKeyDUSJAVBCFBHUIB-UHFFFAOYSA-N
XLogP5.25
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.44
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(benzene-1,4-diol);carbonic acid
CID 68999082
benzene;phenol;propane
CID 157176896
methanol;phenol;propane
CID 91268562
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
benzene-1,4-diol;carbamic acid
CID 158152403
acetic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 172835225
benzene-1,4-diol;pentane-2,4-dione
CID 66906799
hexadecane;4-hydroxybenzoic acid
CID 66671223
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
butane;(4-hydroxyphenyl)-phenylmethanone
CID 70634619
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
zinc;phenol;propanoate
CID 174753936

Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,4-diol);carbonic acid;propane?
The IUPAC name of bis(benzene-1,4-diol);carbonic acid;propane (CID 70469220) is bis(benzene-1,4-diol);carbonic acid;propane.
What is the SMILES notation for bis(benzene-1,4-diol);carbonic acid;propane?
The canonical SMILES for bis(benzene-1,4-diol);carbonic acid;propane is CCC.CCC.O=C(O)O.Oc1ccc(O)cc1.Oc1ccc(O)cc1.
What is the InChIKey of bis(benzene-1,4-diol);carbonic acid;propane?
The InChIKey is DUSJAVBCFBHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O2.2C3H8.CH2O3/c2*7-5-1-2-6(8)4-3-5;2*1-3-2;2-1(3)4/h2*1-4,7-8H;2*3H2,1-2H3;(H2,2,3,4).
What are the key properties of bis(benzene-1,4-diol);carbonic acid;propane?
bis(benzene-1,4-diol);carbonic acid;propane has a molecular weight of 370.44 g/mol, XLogP of 5.25, 0 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,4-diol);carbonic acid;propane is sourced from PubChem (CID 70469220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).