3-[8,8-di(nonoxy)octyl]benzene-1,2-diol

C32H58O4 — CID 154435642

IUPAC3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
SMILESCCCCCCCCCOC(CCCCCCCc1cccc(O)c1O)OCCCCCCCCC
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-16-20-27-35-31(36-28-21-17-12-10-8-6-4-2)26-19-15-13-14-18-23-29-24-22-25-30(33)32(29)34/h22,24-25,31,33-34H,3-21,23,26-28H2,1-2H3
InChIKeyAPHMPVKSBWLKFM-UHFFFAOYSA-N
MW506.81 g/mol
LogP9.84
Rot. Bonds26

About 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol

3-[8,8-di(nonoxy)octyl]benzene-1,2-diol (PubChem CID 154435642) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
PubChem CID154435642
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Name3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
SMILESCCCCCCCCCOC(CCCCCCCc1cccc(O)c1O)OCCCCCCCCC
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-16-20-27-35-31(36-28-21-17-12-10-8-6-4-2)26-19-15-13-14-18-23-29-24-22-25-30(33)32(29)34/h22,24-25,31,33-34H,3-21,23,26-28H2,1-2H3
InChIKeyAPHMPVKSBWLKFM-UHFFFAOYSA-N
XLogP9.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 59.84
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-dipropoxyoctyl)benzene-1,2-diol
CID 154435636
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
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-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
3-(2-decoxyethyl)benzene-1,2-diol
CID 154435142
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751

Frequently Asked Questions

What is the IUPAC name of 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol?
The IUPAC name of 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol (CID 154435642) is 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol.
What is the SMILES notation for 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol?
The canonical SMILES for 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol is CCCCCCCCCOC(CCCCCCCc1cccc(O)c1O)OCCCCCCCCC.
What is the InChIKey of 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol?
The InChIKey is APHMPVKSBWLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O4/c1-3-5-7-9-11-16-20-27-35-31(36-28-21-17-12-10-8-6-4-2)26-19-15-13-14-18-23-29-24-22-25-30(33)32(29)34/h22,24-25,31,33-34H,3-21,23,26-28H2,1-2H3.
What are the key properties of 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol?
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol has a molecular weight of 506.81 g/mol, XLogP of 9.84, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,8-di(nonoxy)octyl]benzene-1,2-diol is sourced from PubChem (CID 154435642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).