9,10-dioctoxyanthracene

C30H42O2 — CID 21304201

IUPAC9,10-dioctoxyanthracene
SMILESCCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2ccccc12
InChIInChI=1S/C30H42O2/c1-3-5-7-9-11-17-23-31-29-25-19-13-15-21-27(25)30(28-22-16-14-20-26(28)29)32-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3
InChIKeySHBQKXHLNLKYPT-UHFFFAOYSA-N
MW434.66 g/mol
LogP9.47
Rot. Bonds16

About 9,10-dioctoxyanthracene

9,10-dioctoxyanthracene (PubChem CID 21304201) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is 9,10-dioctoxyanthracene.

Molecular Properties

Compound Name9,10-dioctoxyanthracene
PubChem CID21304201
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name9,10-dioctoxyanthracene
SMILESCCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2ccccc12
InChIInChI=1S/C30H42O2/c1-3-5-7-9-11-17-23-31-29-25-19-13-15-21-27(25)30(28-22-16-14-20-26(28)29)32-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3
InChIKeySHBQKXHLNLKYPT-UHFFFAOYSA-N
XLogP9.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
9,10-dihexoxy-1,4-dihydroanthracene
CID 139881183

Frequently Asked Questions

What is the IUPAC name of 9,10-dioctoxyanthracene?
The IUPAC name of 9,10-dioctoxyanthracene (CID 21304201) is 9,10-dioctoxyanthracene.
What is the SMILES notation for 9,10-dioctoxyanthracene?
The canonical SMILES for 9,10-dioctoxyanthracene is CCCCCCCCOc1c2ccccc2c(OCCCCCCCC)c2ccccc12.
What is the InChIKey of 9,10-dioctoxyanthracene?
The InChIKey is SHBQKXHLNLKYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O2/c1-3-5-7-9-11-17-23-31-29-25-19-13-15-21-27(25)30(28-22-16-14-20-26(28)29)32-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-24H2,1-2H3.
What are the key properties of 9,10-dioctoxyanthracene?
9,10-dioctoxyanthracene has a molecular weight of 434.66 g/mol, XLogP of 9.47, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioctoxyanthracene is sourced from PubChem (CID 21304201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).