3-[3,3-di(nonoxy)propyl]benzene-1,2-diol

C27H48O4 — CID 154435260

IUPAC3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
SMILESCCCCCCCCCOC(CCc1cccc(O)c1O)OCCCCCCCCC
InChIInChI=1S/C27H48O4/c1-3-5-7-9-11-13-15-22-30-26(31-23-16-14-12-10-8-6-4-2)21-20-24-18-17-19-25(28)27(24)29/h17-19,26,28-29H,3-16,20-23H2,1-2H3
InChIKeyBVNTZZZDCLEHRI-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.89
Rot. Bonds21

About 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol

3-[3,3-di(nonoxy)propyl]benzene-1,2-diol (PubChem CID 154435260) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
PubChem CID154435260
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
SMILESCCCCCCCCCOC(CCc1cccc(O)c1O)OCCCCCCCCC
InChIInChI=1S/C27H48O4/c1-3-5-7-9-11-13-15-22-30-26(31-23-16-14-12-10-8-6-4-2)21-20-24-18-17-19-25(28)27(24)29/h17-19,26,28-29H,3-16,20-23H2,1-2H3
InChIKeyBVNTZZZDCLEHRI-UHFFFAOYSA-N
XLogP7.89
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.89
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-(8,8-dipropoxyoctyl)benzene-1,2-diol
CID 154435636
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
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
1-(3-phenyl-1-tetradecoxypropoxy)propan-2-ol
CID 70586721
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol?
The IUPAC name of 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol (CID 154435260) is 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol.
What is the SMILES notation for 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol?
The canonical SMILES for 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol is CCCCCCCCCOC(CCc1cccc(O)c1O)OCCCCCCCCC.
What is the InChIKey of 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol?
The InChIKey is BVNTZZZDCLEHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-3-5-7-9-11-13-15-22-30-26(31-23-16-14-12-10-8-6-4-2)21-20-24-18-17-19-25(28)27(24)29/h17-19,26,28-29H,3-16,20-23H2,1-2H3.
What are the key properties of 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol?
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol has a molecular weight of 436.68 g/mol, XLogP of 7.89, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-di(nonoxy)propyl]benzene-1,2-diol is sourced from PubChem (CID 154435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).