decanedioic acid;bis(2-ethylhexan-1-ol)

C26H54O6 — CID 161114783

IUPACdecanedioic acid;bis(2-ethylhexan-1-ol)
SMILESCCCCC(CC)CO.CCCCC(CC)CO.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.2C8H18O/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*1-3-5-6-8(4-2)7-9/h1-8H2,(H,11,12)(H,13,14);2*8-9H,3-7H2,1-2H3
InChIKeyUKDZXHBYYGVPCZ-UHFFFAOYSA-N
MW462.71 g/mol
LogP6.67
Rot. Bonds19

About decanedioic acid;bis(2-ethylhexan-1-ol)

decanedioic acid;bis(2-ethylhexan-1-ol) (PubChem CID 161114783) has the molecular formula C26H54O6 and a molecular weight of 462.71 g/mol. Its IUPAC name is decanedioic acid;bis(2-ethylhexan-1-ol).

Molecular Properties

Compound Namedecanedioic acid;bis(2-ethylhexan-1-ol)
PubChem CID161114783
Molecular FormulaC26H54O6
Molecular Weight462.71 g/mol
Exact Mass462.39
IUPAC Namedecanedioic acid;bis(2-ethylhexan-1-ol)
SMILESCCCCC(CC)CO.CCCCC(CC)CO.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.2C8H18O/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*1-3-5-6-8(4-2)7-9/h1-8H2,(H,11,12)(H,13,14);2*8-9H,3-7H2,1-2H3
InChIKeyUKDZXHBYYGVPCZ-UHFFFAOYSA-N
XLogP6.67
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;2-ethylhexan-1-ol
CID 159770263
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
7-ethyldodecanoic acid
CID 5282689
9-ethyloctadecanoic acid
CID 11045212
2,4-diethylpentane-1,5-diol;bis(pentanoic acid)
CID 175160566
azane;7-ethyloctadecanedioic acid
CID 173365453
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
2-ethylhexan-1-ol;iron
CID 22477032
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;hydron
CID 175010288

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;bis(2-ethylhexan-1-ol)?
The IUPAC name of decanedioic acid;bis(2-ethylhexan-1-ol) (CID 161114783) is decanedioic acid;bis(2-ethylhexan-1-ol).
What is the SMILES notation for decanedioic acid;bis(2-ethylhexan-1-ol)?
The canonical SMILES for decanedioic acid;bis(2-ethylhexan-1-ol) is CCCCC(CC)CO.CCCCC(CC)CO.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;bis(2-ethylhexan-1-ol)?
The InChIKey is UKDZXHBYYGVPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.2C8H18O/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*1-3-5-6-8(4-2)7-9/h1-8H2,(H,11,12)(H,13,14);2*8-9H,3-7H2,1-2H3.
What are the key properties of decanedioic acid;bis(2-ethylhexan-1-ol)?
decanedioic acid;bis(2-ethylhexan-1-ol) has a molecular weight of 462.71 g/mol, XLogP of 6.67, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;bis(2-ethylhexan-1-ol) is sourced from PubChem (CID 161114783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).