6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one

C26H30O4 — CID 172550093

IUPAC6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
SMILESCC(=O)CCCCOc1c2ccccc2c(OCCCCC(C)=O)c2ccccc12
InChIInChI=1S/C26H30O4/c1-19(27)11-7-9-17-29-25-21-13-3-5-15-23(21)26(24-16-6-4-14-22(24)25)30-18-10-8-12-20(2)28/h3-6,13-16H,7-12,17-18H2,1-2H3
InChIKeyDCYKMZXPIOBHCO-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.27
Rot. Bonds12

About 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one

6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one (PubChem CID 172550093) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one.

Molecular Properties

Compound Name6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
PubChem CID172550093
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
SMILESCC(=O)CCCCOc1c2ccccc2c(OCCCCC(C)=O)c2ccccc12
InChIInChI=1S/C26H30O4/c1-19(27)11-7-9-17-29-25-21-13-3-5-15-23(21)26(24-16-6-4-14-22(24)25)30-18-10-8-12-20(2)28/h3-6,13-16H,7-12,17-18H2,1-2H3
InChIKeyDCYKMZXPIOBHCO-UHFFFAOYSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-(2,3,4,5,6-pentachlorophenoxy)hexan-2-one
CID 55221058
6-(2-chloro-6-fluorophenoxy)hexan-2-one
CID 83051301
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
6-[2-(trifluoromethoxy)phenoxy]hexan-2-one
CID 113497423
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
9,10-dioctoxyanthracene
CID 21304201
6-[10-(6-hydroxyhexoxy)anthracen-9-yl]oxyhexan-1-ol
CID 153326321
6-(1-phenylethoxy)hexan-2-one
CID 62030605
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
11-quinolin-2-yloxyundecan-2-one
CID 19898708

Frequently Asked Questions

What is the IUPAC name of 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one?
The IUPAC name of 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one (CID 172550093) is 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one.
What is the SMILES notation for 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one?
The canonical SMILES for 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one is CC(=O)CCCCOc1c2ccccc2c(OCCCCC(C)=O)c2ccccc12.
What is the InChIKey of 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one?
The InChIKey is DCYKMZXPIOBHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-19(27)11-7-9-17-29-25-21-13-3-5-15-23(21)26(24-16-6-4-14-22(24)25)30-18-10-8-12-20(2)28/h3-6,13-16H,7-12,17-18H2,1-2H3.
What are the key properties of 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one?
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one has a molecular weight of 406.52 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one is sourced from PubChem (CID 172550093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).