9,10-diheptoxy-1,4-dihydroanthracene

C28H40O2 — CID 153323236

IUPAC9,10-diheptoxy-1,4-dihydroanthracene
SMILESCCCCCCCOc1c2c(c(OCCCCCCC)c3ccccc13)CC=CC2
InChIInChI=1S/C28H40O2/c1-3-5-7-9-15-21-29-27-23-17-11-13-19-25(23)28(26-20-14-12-18-24(26)27)30-22-16-10-8-6-4-2/h11-14,17,19H,3-10,15-16,18,20-22H2,1-2H3
InChIKeyZLUFBIWKTCHQDM-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.19
Rot. Bonds14

About 9,10-diheptoxy-1,4-dihydroanthracene

9,10-diheptoxy-1,4-dihydroanthracene (PubChem CID 153323236) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 9,10-diheptoxy-1,4-dihydroanthracene.

Molecular Properties

Compound Name9,10-diheptoxy-1,4-dihydroanthracene
PubChem CID153323236
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name9,10-diheptoxy-1,4-dihydroanthracene
SMILESCCCCCCCOc1c2c(c(OCCCCCCC)c3ccccc13)CC=CC2
InChIInChI=1S/C28H40O2/c1-3-5-7-9-15-21-29-27-23-17-11-13-19-25(23)28(26-20-14-12-18-24(26)27)30-22-16-10-8-6-4-2/h11-14,17,19H,3-10,15-16,18,20-22H2,1-2H3
InChIKeyZLUFBIWKTCHQDM-UHFFFAOYSA-N
XLogP8.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183
9,10-dioctoxyanthracene
CID 21304201
9,10-diethoxy-1,4-dihydroanthracene
CID 139881185
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-chloro-9,10-dihexoxy-1,2,3,4-tetrahydroanthracene
CID 153323128
9,10-dioctoxy-2-pentyl-1,2,3,4-tetrahydroanthracene
CID 153323148
1,4-didodecoxynaphthalene
CID 21304164
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
1,2,3,4-tetrapentoxytriphenylene
CID 172779931

Frequently Asked Questions

What is the IUPAC name of 9,10-diheptoxy-1,4-dihydroanthracene?
The IUPAC name of 9,10-diheptoxy-1,4-dihydroanthracene (CID 153323236) is 9,10-diheptoxy-1,4-dihydroanthracene.
What is the SMILES notation for 9,10-diheptoxy-1,4-dihydroanthracene?
The canonical SMILES for 9,10-diheptoxy-1,4-dihydroanthracene is CCCCCCCOc1c2c(c(OCCCCCCC)c3ccccc13)CC=CC2.
What is the InChIKey of 9,10-diheptoxy-1,4-dihydroanthracene?
The InChIKey is ZLUFBIWKTCHQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-5-7-9-15-21-29-27-23-17-11-13-19-25(23)28(26-20-14-12-18-24(26)27)30-22-16-10-8-6-4-2/h11-14,17,19H,3-10,15-16,18,20-22H2,1-2H3.
What are the key properties of 9,10-diheptoxy-1,4-dihydroanthracene?
9,10-diheptoxy-1,4-dihydroanthracene has a molecular weight of 408.63 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-diheptoxy-1,4-dihydroanthracene is sourced from PubChem (CID 153323236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).