(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate

C21H22O2 — CID 59476848

IUPAC(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22O2/c1-14(2)19(22)23-21(20(3,4)5)17-12-8-6-10-15(17)16-11-7-9-13-18(16)21/h6-13H,1H2,2-5H3
InChIKeyOIBAVOVHODJDFP-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.08
Rot. Bonds2

About (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate

(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate (PubChem CID 59476848) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
PubChem CID59476848
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C(C)(C)C)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H22O2/c1-14(2)19(22)23-21(20(3,4)5)17-12-8-6-10-15(17)16-11-7-9-13-18(16)21/h6-13H,1H2,2-5H3
InChIKeyOIBAVOVHODJDFP-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(9-ethenylfluoren-9-yl) 2-methylprop-2-enoate
CID 59476828
[9-(3-sulfanylpropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476823
(11-ethynylbenzo[b]fluoren-11-yl) 2-methylprop-2-enoate
CID 59476795
[9-(3-methoxypropyl)fluoren-9-yl] 2-methylprop-2-enoate
CID 59476842
[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
CID 130411370
(10-oxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891178
(7-methylbenzo[a]phenalen-7-yl) 2-methylprop-2-enoate;nitromethane
CID 160961559
(7-propan-2-ylbenzo[c]fluoren-7-yl) 2-methylprop-2-enoate
CID 59476831
[(2E,3Z)-2,3-di(ethylidene)-1-methylphenalen-1-yl] 2-methylprop-2-enoate
CID 129105713
(10,10-dioxo-9-phenylthioxanthen-9-yl) 2-methylprop-2-enoate
CID 67891174
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738
[4-[9-[4-(3-methyl-2-oxobut-3-enoxy)phenyl]fluoren-9-yl]phenyl] 2-methylprop-2-eneperoxoate
CID 118227614

Frequently Asked Questions

What is the IUPAC name of (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate?
The IUPAC name of (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate (CID 59476848) is (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate?
The canonical SMILES for (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C(C)(C)C)c2ccccc2-c2ccccc21.
What is the InChIKey of (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate?
The InChIKey is OIBAVOVHODJDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-14(2)19(22)23-21(20(3,4)5)17-12-8-6-10-15(17)16-11-7-9-13-18(16)21/h6-13H,1H2,2-5H3.
What are the key properties of (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate?
(9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate has a molecular weight of 306.41 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-tert-butylfluoren-9-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 59476848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).