9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene

C26H34O5 — CID 58825789

IUPAC9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene
SMILESCCCCOc1c2cc(C)cc(OC)c2c(OCCCC)c2c(OC)cc(OC)cc12
InChIInChI=1S/C26H34O5/c1-7-9-11-30-25-19-13-17(3)14-21(28-5)23(19)26(31-12-10-8-2)24-20(25)15-18(27-4)16-22(24)29-6/h13-16H,7-12H2,1-6H3
InChIKeyKFIMKVZQHVPCGN-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.69
Rot. Bonds11

About 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene

9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene (PubChem CID 58825789) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene.

Molecular Properties

Compound Name9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene
PubChem CID58825789
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene
SMILESCCCCOc1c2cc(C)cc(OC)c2c(OCCCC)c2c(OC)cc(OC)cc12
InChIInChI=1S/C26H34O5/c1-7-9-11-30-25-19-13-17(3)14-21(28-5)23(19)26(31-12-10-8-2)24-20(25)15-18(27-4)16-22(24)29-6/h13-16H,7-12H2,1-6H3
InChIKeyKFIMKVZQHVPCGN-UHFFFAOYSA-N
XLogP6.69
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene?
The IUPAC name of 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene (CID 58825789) is 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene.
What is the SMILES notation for 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene?
The canonical SMILES for 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene is CCCCOc1c2cc(C)cc(OC)c2c(OCCCC)c2c(OC)cc(OC)cc12.
What is the InChIKey of 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene?
The InChIKey is KFIMKVZQHVPCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-7-9-11-30-25-19-13-17(3)14-21(28-5)23(19)26(31-12-10-8-2)24-20(25)15-18(27-4)16-22(24)29-6/h13-16H,7-12H2,1-6H3.
What are the key properties of 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene?
9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene has a molecular weight of 426.55 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibutoxy-1,3,8-trimethoxy-6-methylanthracene is sourced from PubChem (CID 58825789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).