2-(12-docosoxydodecoxy)fluoren-9-one

C47H76O3 — CID 66718989

IUPAC2-(12-docosoxydodecoxy)fluoren-9-one
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C47H76O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-31-38-49-39-32-27-24-21-18-19-22-25-28-33-40-50-42-36-37-44-43-34-29-30-35-45(43)47(48)46(44)41-42/h29-30,34-37,41H,2-28,31-33,38-40H2,1H3
InChIKeyYGAFZABFKUQNPR-UHFFFAOYSA-N
MW689.12 g/mol
LogP15.02
Rot. Bonds35

About 2-(12-docosoxydodecoxy)fluoren-9-one

2-(12-docosoxydodecoxy)fluoren-9-one (PubChem CID 66718989) has the molecular formula C47H76O3 and a molecular weight of 689.12 g/mol. Its IUPAC name is 2-(12-docosoxydodecoxy)fluoren-9-one.

Molecular Properties

Compound Name2-(12-docosoxydodecoxy)fluoren-9-one
PubChem CID66718989
Molecular FormulaC47H76O3
Molecular Weight689.12 g/mol
Exact Mass688.58
IUPAC Name2-(12-docosoxydodecoxy)fluoren-9-one
SMILESCCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccccc1-2
InChIInChI=1S/C47H76O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-31-38-49-39-32-27-24-21-18-19-22-25-28-33-40-50-42-36-37-44-43-34-29-30-35-45(43)47(48)46(44)41-42/h29-30,34-37,41H,2-28,31-33,38-40H2,1H3
InChIKeyYGAFZABFKUQNPR-UHFFFAOYSA-N
XLogP15.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.12
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-octadecoxytetracene-5,12-dione
CID 19812763
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 22315906
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379

Frequently Asked Questions

What is the IUPAC name of 2-(12-docosoxydodecoxy)fluoren-9-one?
The IUPAC name of 2-(12-docosoxydodecoxy)fluoren-9-one (CID 66718989) is 2-(12-docosoxydodecoxy)fluoren-9-one.
What is the SMILES notation for 2-(12-docosoxydodecoxy)fluoren-9-one?
The canonical SMILES for 2-(12-docosoxydodecoxy)fluoren-9-one is CCCCCCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccccc1-2.
What is the InChIKey of 2-(12-docosoxydodecoxy)fluoren-9-one?
The InChIKey is YGAFZABFKUQNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-31-38-49-39-32-27-24-21-18-19-22-25-28-33-40-50-42-36-37-44-43-34-29-30-35-45(43)47(48)46(44)41-42/h29-30,34-37,41H,2-28,31-33,38-40H2,1H3.
What are the key properties of 2-(12-docosoxydodecoxy)fluoren-9-one?
2-(12-docosoxydodecoxy)fluoren-9-one has a molecular weight of 689.12 g/mol, XLogP of 15.02, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-docosoxydodecoxy)fluoren-9-one is sourced from PubChem (CID 66718989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).