3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol

C22H38O4 — CID 154435022

IUPAC3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
SMILESCCCCCCCOc1c(C)c(C)c(O)c(O)c1OCCCCCCC
InChIInChI=1S/C22H38O4/c1-5-7-9-11-13-15-25-21-18(4)17(3)19(23)20(24)22(21)26-16-14-12-10-8-6-2/h23-24H,5-16H2,1-4H3
InChIKeyMTSJDNDSETYHSR-UHFFFAOYSA-N
MW366.54 g/mol
LogP6.41
Rot. Bonds14

About 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol

3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol (PubChem CID 154435022) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
PubChem CID154435022
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
SMILESCCCCCCCOc1c(C)c(C)c(O)c(O)c1OCCCCCCC
InChIInChI=1S/C22H38O4/c1-5-7-9-11-13-15-25-21-18(4)17(3)19(23)20(24)22(21)26-16-14-12-10-8-6-2/h23-24H,5-16H2,1-4H3
InChIKeyMTSJDNDSETYHSR-UHFFFAOYSA-N
XLogP6.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.41
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
3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
CID 154435286
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478

Frequently Asked Questions

What is the IUPAC name of 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol?
The IUPAC name of 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol (CID 154435022) is 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol.
What is the SMILES notation for 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol?
The canonical SMILES for 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol is CCCCCCCOc1c(C)c(C)c(O)c(O)c1OCCCCCCC.
What is the InChIKey of 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol?
The InChIKey is MTSJDNDSETYHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-7-9-11-13-15-25-21-18(4)17(3)19(23)20(24)22(21)26-16-14-12-10-8-6-2/h23-24H,5-16H2,1-4H3.
What are the key properties of 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol?
3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol has a molecular weight of 366.54 g/mol, XLogP of 6.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol is sourced from PubChem (CID 154435022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).