4-hexoxybenzene-1,2-diol

C12H18O3 — CID 23459322

IUPAC4-hexoxybenzene-1,2-diol
SMILESCCCCCCOc1ccc(O)c(O)c1
InChIInChI=1S/C12H18O3/c1-2-3-4-5-8-15-10-6-7-11(13)12(14)9-10/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyOASMJFHIFBZZSP-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.06
Rot. Bonds6

About 4-hexoxybenzene-1,2-diol

4-hexoxybenzene-1,2-diol (PubChem CID 23459322) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-hexoxybenzene-1,2-diol.

Molecular Properties

Compound Name4-hexoxybenzene-1,2-diol
PubChem CID23459322
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-hexoxybenzene-1,2-diol
SMILESCCCCCCOc1ccc(O)c(O)c1
InChIInChI=1S/C12H18O3/c1-2-3-4-5-8-15-10-6-7-11(13)12(14)9-10/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyOASMJFHIFBZZSP-UHFFFAOYSA-N
XLogP3.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 19014137
2-butyl-4-dodecoxyphenol
CID 70607238
4-octadecoxyphenol
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1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
4-butoxy-2-octadecylphenol
CID 21499280
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-dodecoxy-2-hydroxybenzonitrile
CID 169297905
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
5-dodecoxy-2-(trifluoromethyl)phenol
CID 169297983
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
3-dodecoxyphenol
CID 15719132
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 4-hexoxybenzene-1,2-diol?
The IUPAC name of 4-hexoxybenzene-1,2-diol (CID 23459322) is 4-hexoxybenzene-1,2-diol.
What is the SMILES notation for 4-hexoxybenzene-1,2-diol?
The canonical SMILES for 4-hexoxybenzene-1,2-diol is CCCCCCOc1ccc(O)c(O)c1.
What is the InChIKey of 4-hexoxybenzene-1,2-diol?
The InChIKey is OASMJFHIFBZZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-8-15-10-6-7-11(13)12(14)9-10/h6-7,9,13-14H,2-5,8H2,1H3.
What are the key properties of 4-hexoxybenzene-1,2-diol?
4-hexoxybenzene-1,2-diol has a molecular weight of 210.27 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxybenzene-1,2-diol is sourced from PubChem (CID 23459322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).