9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate

C25H28O2 — CID 161425763

IUPAC9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
SMILESCC=CCC(C)(CC=CC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28O2/c1-4-6-16-25(3,17-7-5-2)24(26)27-18-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h4-15,23H,16-18H2,1-3H3
InChIKeyZEZXNYAVDBAIFQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP6.28
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate

9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate (PubChem CID 161425763) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
PubChem CID161425763
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate
SMILESCC=CCC(C)(CC=CC)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28O2/c1-4-6-16-25(3,17-7-5-2)24(26)27-18-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h4-15,23H,16-18H2,1-3H3
InChIKeyZEZXNYAVDBAIFQ-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 6950285
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
(10,10-dioxo-9H-thioxanthen-9-yl)methyl 2,2-dimethylpropanoate
CID 167359990
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate (CID 161425763) is 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate is CC=CCC(C)(CC=CC)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate?
The InChIKey is ZEZXNYAVDBAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-4-6-16-25(3,17-7-5-2)24(26)27-18-23-21-14-10-8-12-19(21)20-13-9-11-15-22(20)23/h4-15,23H,16-18H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate?
9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate has a molecular weight of 360.50 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2-but-2-enyl-2-methylhex-4-enoate is sourced from PubChem (CID 161425763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).