3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol

C11H14O5 — CID 57124322

IUPAC3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol
SMILESCCCC(O)=c1cc(O)c(=C(O)O)cc1O
InChIInChI=1S/C11H14O5/c1-2-3-8(12)6-4-10(14)7(11(15)16)5-9(6)13/h4-5,12-16H,2-3H2,1H3
InChIKeyZQRPRVQARYXGRP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.75
Rot. Bonds2

About 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol

3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol (PubChem CID 57124322) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol.

Molecular Properties

Compound Name3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol
PubChem CID57124322
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol
SMILESCCCC(O)=c1cc(O)c(=C(O)O)cc1O
InChIInChI=1S/C11H14O5/c1-2-3-8(12)6-4-10(14)7(11(15)16)5-9(6)13/h4-5,12-16H,2-3H2,1H3
InChIKeyZQRPRVQARYXGRP-UHFFFAOYSA-N
XLogP0.75
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
CID 54305950
2-Methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
CID 54372198
4,4-Dihydroxyphenylpropane
CID 66628745
3-Hydroxy 3,5-dihydroxy phenol
CID 69275617
(+)-cis-(1s,2r)-Dihydroxy-3-methylcyclohexa-3,5-diene
CID 69293094
(5E)-5-[(2Z)-2-(4-hydroxycyclohexa-2,4-dien-1-ylidene)ethylidene]cyclohexa-1,3-diene-1,3-diol
CID 135566303
(4Z)-4-[(2E)-2-(3,5-dihydroxycyclohexa-2,4-dien-1-ylidene)ethylidene]cyclohexa-2,6-diene-1,2-diol
CID 169410461
1-(2,3,5-Trihydroxy-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)propan-2-one
CID 90829458
Methyldihydroxycyclohexadiene
CID 129690230
6-Propan-2-ylidenecyclohexa-1,3-dien-1-ol
CID 17814013
5,6-Dimethylidenecyclohexa-1,3-diene-1,4-diol
CID 20031100
(6Z)-5-(dihydroxymethylidene)-6-(hydroxymethylidene)cyclohexa-1,3-diene-1,4-diol
CID 53724502

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol?
The IUPAC name of 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol (CID 57124322) is 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol.
What is the SMILES notation for 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol?
The canonical SMILES for 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol is CCCC(O)=c1cc(O)c(=C(O)O)cc1O.
What is the InChIKey of 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol?
The InChIKey is ZQRPRVQARYXGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-8(12)6-4-10(14)7(11(15)16)5-9(6)13/h4-5,12-16H,2-3H2,1H3.
What are the key properties of 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol?
3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol has a molecular weight of 226.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethylidene)-6-(1-hydroxybutylidene)cyclohexa-1,4-diene-1,4-diol is sourced from PubChem (CID 57124322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).