3-(8,8-dipropoxyoctyl)benzene-1,2-diol

C20H34O4 — CID 154435636

IUPAC3-(8,8-dipropoxyoctyl)benzene-1,2-diol
SMILESCCCOC(CCCCCCCc1cccc(O)c1O)OCCC
InChIInChI=1S/C20H34O4/c1-3-15-23-19(24-16-4-2)14-9-7-5-6-8-11-17-12-10-13-18(21)20(17)22/h10,12-13,19,21-22H,3-9,11,14-16H2,1-2H3
InChIKeyHUHJBNQZTPDEHN-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.16
Rot. Bonds14

About 3-(8,8-dipropoxyoctyl)benzene-1,2-diol

3-(8,8-dipropoxyoctyl)benzene-1,2-diol (PubChem CID 154435636) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-(8,8-dipropoxyoctyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(8,8-dipropoxyoctyl)benzene-1,2-diol
PubChem CID154435636
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3-(8,8-dipropoxyoctyl)benzene-1,2-diol
SMILESCCCOC(CCCCCCCc1cccc(O)c1O)OCCC
InChIInChI=1S/C20H34O4/c1-3-15-23-19(24-16-4-2)14-9-7-5-6-8-11-17-12-10-13-18(21)20(17)22/h10,12-13,19,21-22H,3-9,11,14-16H2,1-2H3
InChIKeyHUHJBNQZTPDEHN-UHFFFAOYSA-N
XLogP5.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
3-(8,8-diiodooctyl)benzene-1,2-diol
CID 154435592
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350

Frequently Asked Questions

What is the IUPAC name of 3-(8,8-dipropoxyoctyl)benzene-1,2-diol?
The IUPAC name of 3-(8,8-dipropoxyoctyl)benzene-1,2-diol (CID 154435636) is 3-(8,8-dipropoxyoctyl)benzene-1,2-diol.
What is the SMILES notation for 3-(8,8-dipropoxyoctyl)benzene-1,2-diol?
The canonical SMILES for 3-(8,8-dipropoxyoctyl)benzene-1,2-diol is CCCOC(CCCCCCCc1cccc(O)c1O)OCCC.
What is the InChIKey of 3-(8,8-dipropoxyoctyl)benzene-1,2-diol?
The InChIKey is HUHJBNQZTPDEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-15-23-19(24-16-4-2)14-9-7-5-6-8-11-17-12-10-13-18(21)20(17)22/h10,12-13,19,21-22H,3-9,11,14-16H2,1-2H3.
What are the key properties of 3-(8,8-dipropoxyoctyl)benzene-1,2-diol?
3-(8,8-dipropoxyoctyl)benzene-1,2-diol has a molecular weight of 338.49 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-dipropoxyoctyl)benzene-1,2-diol is sourced from PubChem (CID 154435636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).