methyl 3-(9-octylfluoren-9-yl)propanoate

C25H32O2 — CID 58637208

IUPACmethyl 3-(9-octylfluoren-9-yl)propanoate
SMILESCCCCCCCCC1(CCC(=O)OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H32O2/c1-3-4-5-6-7-12-18-25(19-17-24(26)27-2)22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16H,3-7,12,17-19H2,1-2H3
InChIKeyCSMCVBVJZGNDSY-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.66
Rot. Bonds10

About methyl 3-(9-octylfluoren-9-yl)propanoate

methyl 3-(9-octylfluoren-9-yl)propanoate (PubChem CID 58637208) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 3-(9-octylfluoren-9-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(9-octylfluoren-9-yl)propanoate
PubChem CID58637208
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Namemethyl 3-(9-octylfluoren-9-yl)propanoate
SMILESCCCCCCCCC1(CCC(=O)OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C25H32O2/c1-3-4-5-6-7-12-18-25(19-17-24(26)27-2)22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16H,3-7,12,17-19H2,1-2H3
InChIKeyCSMCVBVJZGNDSY-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
CID 162235627
CID 162235627
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
methyl (5E)-5-(9,9-didecylfluoren-2-yl)-5-[(4-methylphenyl)sulfonylhydrazinylidene]pentanoate
CID 177399730
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
methyl 3-(7,8-dimethyl-11-propylindeno[1,2-b]quinoxalin-11-yl)propanoate
CID 169031689
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9-octylfluoren-9-yl)propanoate?
The IUPAC name of methyl 3-(9-octylfluoren-9-yl)propanoate (CID 58637208) is methyl 3-(9-octylfluoren-9-yl)propanoate.
What is the SMILES notation for methyl 3-(9-octylfluoren-9-yl)propanoate?
The canonical SMILES for methyl 3-(9-octylfluoren-9-yl)propanoate is CCCCCCCCC1(CCC(=O)OC)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 3-(9-octylfluoren-9-yl)propanoate?
The InChIKey is CSMCVBVJZGNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-3-4-5-6-7-12-18-25(19-17-24(26)27-2)22-15-10-8-13-20(22)21-14-9-11-16-23(21)25/h8-11,13-16H,3-7,12,17-19H2,1-2H3.
What are the key properties of methyl 3-(9-octylfluoren-9-yl)propanoate?
methyl 3-(9-octylfluoren-9-yl)propanoate has a molecular weight of 364.53 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9-octylfluoren-9-yl)propanoate is sourced from PubChem (CID 58637208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).