dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate

C30H42O6 — CID 139989450

IUPACdipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
SMILESCCCCCOC(=O)C(CC)(Oc1ccccc1)C(CC)(Oc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C30H42O6/c1-5-9-17-23-33-27(31)29(7-3,35-25-19-13-11-14-20-25)30(8-4,28(32)34-24-18-10-6-2)36-26-21-15-12-16-22-26/h11-16,19-22H,5-10,17-18,23-24H2,1-4H3
InChIKeyJRNCJOILOWGZCK-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.91
Rot. Bonds17

About dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate

dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate (PubChem CID 139989450) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate.

Molecular Properties

Compound Namedipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
PubChem CID139989450
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Namedipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
SMILESCCCCCOC(=O)C(CC)(Oc1ccccc1)C(CC)(Oc1ccccc1)C(=O)OCCCCC
InChIInChI=1S/C30H42O6/c1-5-9-17-23-33-27(31)29(7-3,35-25-19-13-11-14-20-25)30(8-4,28(32)34-24-18-10-6-2)36-26-21-15-12-16-22-26/h11-16,19-22H,5-10,17-18,23-24H2,1-4H3
InChIKeyJRNCJOILOWGZCK-UHFFFAOYSA-N
XLogP6.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
pentyl N-phenoxycarbamate
CID 175308591
1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
pentoxycarbonyl(triphenyl)phosphanium
CID 172731908
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
butyl 2,2-dibromo-2-phenylacetate
CID 67401521

Frequently Asked Questions

What is the IUPAC name of dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate?
The IUPAC name of dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate (CID 139989450) is dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate.
What is the SMILES notation for dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate?
The canonical SMILES for dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate is CCCCCOC(=O)C(CC)(Oc1ccccc1)C(CC)(Oc1ccccc1)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate?
The InChIKey is JRNCJOILOWGZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-5-9-17-23-33-27(31)29(7-3,35-25-19-13-11-14-20-25)30(8-4,28(32)34-24-18-10-6-2)36-26-21-15-12-16-22-26/h11-16,19-22H,5-10,17-18,23-24H2,1-4H3.
What are the key properties of dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate?
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate has a molecular weight of 498.66 g/mol, XLogP of 6.91, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate is sourced from PubChem (CID 139989450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).