2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid

C29H38O4 — CID 170886641

IUPAC2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
SMILESCCCCCCC1(CCCCCC)c2cc(CC(=O)O)ccc2-c2ccc(CC(=O)O)cc21
InChIInChI=1S/C29H38O4/c1-3-5-7-9-15-29(16-10-8-6-4-2)25-17-21(19-27(30)31)11-13-23(25)24-14-12-22(18-26(24)29)20-28(32)33/h11-14,17-18H,3-10,15-16,19-20H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKIELOJSHUSOYPF-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.15
Rot. Bonds14

About 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid

2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid (PubChem CID 170886641) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
PubChem CID170886641
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
SMILESCCCCCCC1(CCCCCC)c2cc(CC(=O)O)ccc2-c2ccc(CC(=O)O)cc21
InChIInChI=1S/C29H38O4/c1-3-5-7-9-15-29(16-10-8-6-4-2)25-17-21(19-27(30)31)11-13-23(25)24-14-12-22(18-26(24)29)20-28(32)33/h11-14,17-18H,3-10,15-16,19-20H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKIELOJSHUSOYPF-UHFFFAOYSA-N
XLogP7.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.15
H-Bond Donors ≤ 52
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-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile
CID 122384059
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
(9,9-dioctyl-7-trimethylboranuidylfluoren-2-yl)-trimethylboranuide
CID 101466054
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
CID 21044167
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid (CID 170886641) is 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid is CCCCCCC1(CCCCCC)c2cc(CC(=O)O)ccc2-c2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid?
The InChIKey is KIELOJSHUSOYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-3-5-7-9-15-29(16-10-8-6-4-2)25-17-21(19-27(30)31)11-13-23(25)24-14-12-22(18-26(24)29)20-28(32)33/h11-14,17-18H,3-10,15-16,19-20H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid?
2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid has a molecular weight of 450.62 g/mol, XLogP of 7.15, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid is sourced from PubChem (CID 170886641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).