dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate

C40H42O4 — CID 174985564

IUPACdipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
SMILESCCCCCOC(=O)C(C1c2ccccc2-c2ccccc21)C(C(=O)OCCCCC)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H42O4/c1-3-5-15-25-43-39(41)37(35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)38(40(42)44-26-16-6-4-2)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-38H,3-6,15-16,25-26H2,1-2H3
InChIKeyROBAMGYWPQFTMH-UHFFFAOYSA-N
MW586.77 g/mol
LogP9.31
Rot. Bonds13

About dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate

dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate (PubChem CID 174985564) has the molecular formula C40H42O4 and a molecular weight of 586.77 g/mol. Its IUPAC name is dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate.

Molecular Properties

Compound Namedipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
PubChem CID174985564
Molecular FormulaC40H42O4
Molecular Weight586.77 g/mol
Exact Mass586.31
IUPAC Namedipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate
SMILESCCCCCOC(=O)C(C1c2ccccc2-c2ccccc21)C(C(=O)OCCCCC)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H42O4/c1-3-5-15-25-43-39(41)37(35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)38(40(42)44-26-16-6-4-2)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-38H,3-6,15-16,25-26H2,1-2H3
InChIKeyROBAMGYWPQFTMH-UHFFFAOYSA-N
XLogP9.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 59.31
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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Related Compounds

ethyl 2-(9H-fluoren-9-yl)-3-methylbutanoate
CID 141437716
octyl (2S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoate
CID 172553228
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
9-pentoxy-9H-fluorene
CID 175299691
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
heptyl 2-phenylhexanoate
CID 67351180
9-[1-(9H-fluoren-9-yl)pentyl]-9H-fluorene
CID 19706049
(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
CID 101153563
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate?
The IUPAC name of dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate (CID 174985564) is dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate.
What is the SMILES notation for dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate?
The canonical SMILES for dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate is CCCCCOC(=O)C(C1c2ccccc2-c2ccccc21)C(C(=O)OCCCCC)C1c2ccccc2-c2ccccc21.
What is the InChIKey of dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate?
The InChIKey is ROBAMGYWPQFTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O4/c1-3-5-15-25-43-39(41)37(35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)38(40(42)44-26-16-6-4-2)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-38H,3-6,15-16,25-26H2,1-2H3.
What are the key properties of dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate?
dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate has a molecular weight of 586.77 g/mol, XLogP of 9.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,3-bis(9H-fluoren-9-yl)butanedioate is sourced from PubChem (CID 174985564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).