bis(4,4-diethoxybutyl) heptanedioate

C23H44O8 — CID 139990604

IUPACbis(4,4-diethoxybutyl) heptanedioate
SMILESCCOC(CCCOC(=O)CCCCCC(=O)OCCCC(OCC)OCC)OCC
InChIInChI=1S/C23H44O8/c1-5-26-22(27-6-2)16-12-18-30-20(24)14-10-9-11-15-21(25)31-19-13-17-23(28-7-3)29-8-4/h22-23H,5-19H2,1-4H3
InChIKeyPJCNCNUZBGRJFZ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.38
Rot. Bonds22

About bis(4,4-diethoxybutyl) heptanedioate

bis(4,4-diethoxybutyl) heptanedioate (PubChem CID 139990604) has the molecular formula C23H44O8 and a molecular weight of 448.60 g/mol. Its IUPAC name is bis(4,4-diethoxybutyl) heptanedioate.

Molecular Properties

Compound Namebis(4,4-diethoxybutyl) heptanedioate
PubChem CID139990604
Molecular FormulaC23H44O8
Molecular Weight448.60 g/mol
Exact Mass448.30
IUPAC Namebis(4,4-diethoxybutyl) heptanedioate
SMILESCCOC(CCCOC(=O)CCCCCC(=O)OCCCC(OCC)OCC)OCC
InChIInChI=1S/C23H44O8/c1-5-26-22(27-6-2)16-12-18-30-20(24)14-10-9-11-15-21(25)31-19-13-17-23(28-7-3)29-8-4/h22-23H,5-19H2,1-4H3
InChIKeyPJCNCNUZBGRJFZ-UHFFFAOYSA-N
XLogP4.38
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 7,7-dibutoxyheptanoate
CID 545414
octyl 6,6-dioctoxyhexanoate
CID 118168748
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
2,2-diethoxyethyl tetradecanoate
CID 156620968
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
bis(3-methylbutyl) tetradecanedioate
CID 87116358
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
dibutyl heptadecanedioate
CID 87117348
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641

Frequently Asked Questions

What is the IUPAC name of bis(4,4-diethoxybutyl) heptanedioate?
The IUPAC name of bis(4,4-diethoxybutyl) heptanedioate (CID 139990604) is bis(4,4-diethoxybutyl) heptanedioate.
What is the SMILES notation for bis(4,4-diethoxybutyl) heptanedioate?
The canonical SMILES for bis(4,4-diethoxybutyl) heptanedioate is CCOC(CCCOC(=O)CCCCCC(=O)OCCCC(OCC)OCC)OCC.
What is the InChIKey of bis(4,4-diethoxybutyl) heptanedioate?
The InChIKey is PJCNCNUZBGRJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O8/c1-5-26-22(27-6-2)16-12-18-30-20(24)14-10-9-11-15-21(25)31-19-13-17-23(28-7-3)29-8-4/h22-23H,5-19H2,1-4H3.
What are the key properties of bis(4,4-diethoxybutyl) heptanedioate?
bis(4,4-diethoxybutyl) heptanedioate has a molecular weight of 448.60 g/mol, XLogP of 4.38, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4-diethoxybutyl) heptanedioate is sourced from PubChem (CID 139990604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).