decanedioic acid;tetradecane-1,1-diol

C24H48O6 — CID 175902897

IUPACdecanedioic acid;tetradecane-1,1-diol
SMILESCCCCCCCCCCCCCC(O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C14H30O2.C10H18O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h14-16H,2-13H2,1H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyVJBZFYMWANNCGE-UHFFFAOYSA-N
MW432.64 g/mol
LogP6.27
Rot. Bonds21

About decanedioic acid;tetradecane-1,1-diol

decanedioic acid;tetradecane-1,1-diol (PubChem CID 175902897) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is decanedioic acid;tetradecane-1,1-diol.

Molecular Properties

Compound Namedecanedioic acid;tetradecane-1,1-diol
PubChem CID175902897
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Namedecanedioic acid;tetradecane-1,1-diol
SMILESCCCCCCCCCCCCCC(O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C14H30O2.C10H18O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h14-16H,2-13H2,1H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyVJBZFYMWANNCGE-UHFFFAOYSA-N
XLogP6.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.64
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313
(10S)-10-hydroxyoctadecanoic acid
CID 91864452
15-hydroxypentacosanoic acid
CID 5312784
10-hydroxyhexacosanoic acid
CID 169277522

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;tetradecane-1,1-diol?
The IUPAC name of decanedioic acid;tetradecane-1,1-diol (CID 175902897) is decanedioic acid;tetradecane-1,1-diol.
What is the SMILES notation for decanedioic acid;tetradecane-1,1-diol?
The canonical SMILES for decanedioic acid;tetradecane-1,1-diol is CCCCCCCCCCCCCC(O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;tetradecane-1,1-diol?
The InChIKey is VJBZFYMWANNCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2.C10H18O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h14-16H,2-13H2,1H3;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;tetradecane-1,1-diol?
decanedioic acid;tetradecane-1,1-diol has a molecular weight of 432.64 g/mol, XLogP of 6.27, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;tetradecane-1,1-diol is sourced from PubChem (CID 175902897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).