decanedioic acid;3-ethylnonane-1,2,3-triol

C21H42O7 — CID 90217377

IUPACdecanedioic acid;3-ethylnonane-1,2,3-triol
SMILESCCCCCCC(O)(CC)C(O)CO.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C11H24O3.C10H18O4/c1-3-5-6-7-8-11(14,4-2)10(13)9-12;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h10,12-14H,3-9H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyDXYADPCDNCPITC-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.73
Rot. Bonds17

About decanedioic acid;3-ethylnonane-1,2,3-triol

decanedioic acid;3-ethylnonane-1,2,3-triol (PubChem CID 90217377) has the molecular formula C21H42O7 and a molecular weight of 406.56 g/mol. Its IUPAC name is decanedioic acid;3-ethylnonane-1,2,3-triol.

Molecular Properties

Compound Namedecanedioic acid;3-ethylnonane-1,2,3-triol
PubChem CID90217377
Molecular FormulaC21H42O7
Molecular Weight406.56 g/mol
Exact Mass406.29
IUPAC Namedecanedioic acid;3-ethylnonane-1,2,3-triol
SMILESCCCCCCC(O)(CC)C(O)CO.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C11H24O3.C10H18O4/c1-3-5-6-7-8-11(14,4-2)10(13)9-12;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h10,12-14H,3-9H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyDXYADPCDNCPITC-UHFFFAOYSA-N
XLogP3.73
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid
CID 87357312
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid
CID 87143584
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
octacosanoic acid;propane-1,2-diol
CID 161425866
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
tris(decanoic acid);propane-1,2-diol
CID 159441800
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;3-ethylnonane-1,2,3-triol?
The IUPAC name of decanedioic acid;3-ethylnonane-1,2,3-triol (CID 90217377) is decanedioic acid;3-ethylnonane-1,2,3-triol.
What is the SMILES notation for decanedioic acid;3-ethylnonane-1,2,3-triol?
The canonical SMILES for decanedioic acid;3-ethylnonane-1,2,3-triol is CCCCCCC(O)(CC)C(O)CO.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;3-ethylnonane-1,2,3-triol?
The InChIKey is DXYADPCDNCPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3.C10H18O4/c1-3-5-6-7-8-11(14,4-2)10(13)9-12;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h10,12-14H,3-9H2,1-2H3;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;3-ethylnonane-1,2,3-triol?
decanedioic acid;3-ethylnonane-1,2,3-triol has a molecular weight of 406.56 g/mol, XLogP of 3.73, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;3-ethylnonane-1,2,3-triol is sourced from PubChem (CID 90217377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).