3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol

C28H50O4 — CID 154435286

IUPAC3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
SMILESCCCCCCCOc1c(O)c(O)c(CCCC)c(CCCC)c1OCCCCCCC
InChIInChI=1S/C28H50O4/c1-5-9-13-15-17-21-31-27-24(20-12-8-4)23(19-11-7-3)25(29)26(30)28(27)32-22-18-16-14-10-6-2/h29-30H,5-22H2,1-4H3
InChIKeyFCWPDZUWVZEANZ-UHFFFAOYSA-N
MW450.70 g/mol
LogP8.48
Rot. Bonds20

About 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol

3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol (PubChem CID 154435286) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol.

Molecular Properties

Compound Name3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
PubChem CID154435286
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
SMILESCCCCCCCOc1c(O)c(O)c(CCCC)c(CCCC)c1OCCCCCCC
InChIInChI=1S/C28H50O4/c1-5-9-13-15-17-21-31-27-24(20-12-8-4)23(19-11-7-3)25(29)26(30)28(27)32-22-18-16-14-10-6-2/h29-30H,5-22H2,1-4H3
InChIKeyFCWPDZUWVZEANZ-UHFFFAOYSA-N
XLogP8.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.48
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'}

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Related Compounds

3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
CID 154435022
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860337

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol?
The IUPAC name of 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol (CID 154435286) is 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol.
What is the SMILES notation for 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol?
The canonical SMILES for 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol is CCCCCCCOc1c(O)c(O)c(CCCC)c(CCCC)c1OCCCCCCC.
What is the InChIKey of 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol?
The InChIKey is FCWPDZUWVZEANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O4/c1-5-9-13-15-17-21-31-27-24(20-12-8-4)23(19-11-7-3)25(29)26(30)28(27)32-22-18-16-14-10-6-2/h29-30H,5-22H2,1-4H3.
What are the key properties of 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol?
3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol has a molecular weight of 450.70 g/mol, XLogP of 8.48, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol is sourced from PubChem (CID 154435286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).