bis(1-hydroxyethyl) 2,2-dibutylhexanedioate

C18H34O6 — CID 142763811

IUPACbis(1-hydroxyethyl) 2,2-dibutylhexanedioate
SMILESCCCCC(CCCC)(CCCC(=O)OC(C)O)C(=O)OC(C)O
InChIInChI=1S/C18H34O6/c1-5-7-11-18(12-8-6-2,17(22)24-15(4)20)13-9-10-16(21)23-14(3)19/h14-15,19-20H,5-13H2,1-4H3
InChIKeyNVZQTQXRGOLIOP-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.29
Rot. Bonds13

About bis(1-hydroxyethyl) 2,2-dibutylhexanedioate

bis(1-hydroxyethyl) 2,2-dibutylhexanedioate (PubChem CID 142763811) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is bis(1-hydroxyethyl) 2,2-dibutylhexanedioate.

Molecular Properties

Compound Namebis(1-hydroxyethyl) 2,2-dibutylhexanedioate
PubChem CID142763811
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Namebis(1-hydroxyethyl) 2,2-dibutylhexanedioate
SMILESCCCCC(CCCC)(CCCC(=O)OC(C)O)C(=O)OC(C)O
InChIInChI=1S/C18H34O6/c1-5-7-11-18(12-8-6-2,17(22)24-15(4)20)13-9-10-16(21)23-14(3)19/h14-15,19-20H,5-13H2,1-4H3
InChIKeyNVZQTQXRGOLIOP-UHFFFAOYSA-N
XLogP3.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
3-hydroxybutan-2-yl pentanoate
CID 19808005
1-hydroxypropan-2-yl 2,2-diethylhexanoate
CID 22269603
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
bromo 2,2-dibutylhexanoate
CID 90814131
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
dibutyl 2,2-dioctylhexanedioate
CID 175019824
propan-2-yl undecanoate
CID 3016538
1-hydroxypropyl pentanoate
CID 141059599
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dihydroxymethyl nonanoate
CID 118275765

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxyethyl) 2,2-dibutylhexanedioate?
The IUPAC name of bis(1-hydroxyethyl) 2,2-dibutylhexanedioate (CID 142763811) is bis(1-hydroxyethyl) 2,2-dibutylhexanedioate.
What is the SMILES notation for bis(1-hydroxyethyl) 2,2-dibutylhexanedioate?
The canonical SMILES for bis(1-hydroxyethyl) 2,2-dibutylhexanedioate is CCCCC(CCCC)(CCCC(=O)OC(C)O)C(=O)OC(C)O.
What is the InChIKey of bis(1-hydroxyethyl) 2,2-dibutylhexanedioate?
The InChIKey is NVZQTQXRGOLIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-5-7-11-18(12-8-6-2,17(22)24-15(4)20)13-9-10-16(21)23-14(3)19/h14-15,19-20H,5-13H2,1-4H3.
What are the key properties of bis(1-hydroxyethyl) 2,2-dibutylhexanedioate?
bis(1-hydroxyethyl) 2,2-dibutylhexanedioate has a molecular weight of 346.46 g/mol, XLogP of 3.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxyethyl) 2,2-dibutylhexanedioate is sourced from PubChem (CID 142763811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).