butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate

C31H42O4 — CID 141442960

IUPACbutyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
SMILESCCCCOC(=O)C(CCC)C1(C(CCC)C(=O)OCCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H42O4/c1-5-9-21-34-29(32)27(15-7-3)31(28(16-8-4)30(33)35-22-10-6-2)25-19-13-11-17-23(25)24-18-12-14-20-26(24)31/h11-14,17-20,27-28H,5-10,15-16,21-22H2,1-4H3
InChIKeyGJDLZVYJHLKQJU-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.47
Rot. Bonds14

About butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate

butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate (PubChem CID 141442960) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate.

Molecular Properties

Compound Namebutyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
PubChem CID141442960
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Namebutyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
SMILESCCCCOC(=O)C(CCC)C1(C(CCC)C(=O)OCCCC)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H42O4/c1-5-9-21-34-29(32)27(15-7-3)31(28(16-8-4)30(33)35-22-10-6-2)25-19-13-11-17-23(25)24-18-12-14-20-26(24)31/h11-14,17-20,27-28H,5-10,15-16,21-22H2,1-4H3
InChIKeyGJDLZVYJHLKQJU-UHFFFAOYSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate?
The IUPAC name of butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate (CID 141442960) is butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate.
What is the SMILES notation for butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate?
The canonical SMILES for butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate is CCCCOC(=O)C(CCC)C1(C(CCC)C(=O)OCCCC)c2ccccc2-c2ccccc21.
What is the InChIKey of butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate?
The InChIKey is GJDLZVYJHLKQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-5-9-21-34-29(32)27(15-7-3)31(28(16-8-4)30(33)35-22-10-6-2)25-19-13-11-17-23(25)24-18-12-14-20-26(24)31/h11-14,17-20,27-28H,5-10,15-16,21-22H2,1-4H3.
What are the key properties of butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate?
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate has a molecular weight of 478.67 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate is sourced from PubChem (CID 141442960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).