4-ethylnonane-1,2,3-triol;pentane-1,2-diol

C16H36O5 — CID 174858885

IUPAC4-ethylnonane-1,2,3-triol;pentane-1,2-diol
SMILESCCCC(O)CO.CCCCCC(CC)C(O)C(O)CO
InChIInChI=1S/C11H24O3.C5H12O2/c1-3-5-6-7-9(4-2)11(14)10(13)8-12;1-2-3-5(7)4-6/h9-14H,3-8H2,1-2H3;5-7H,2-4H2,1H3
InChIKeyAJXGKOCRQHGCEQ-UHFFFAOYSA-N
MW308.46 g/mol
LogP1.45
Rot. Bonds11

About 4-ethylnonane-1,2,3-triol;pentane-1,2-diol

4-ethylnonane-1,2,3-triol;pentane-1,2-diol (PubChem CID 174858885) has the molecular formula C16H36O5 and a molecular weight of 308.46 g/mol. Its IUPAC name is 4-ethylnonane-1,2,3-triol;pentane-1,2-diol.

Molecular Properties

Compound Name4-ethylnonane-1,2,3-triol;pentane-1,2-diol
PubChem CID174858885
Molecular FormulaC16H36O5
Molecular Weight308.46 g/mol
Exact Mass308.26
IUPAC Name4-ethylnonane-1,2,3-triol;pentane-1,2-diol
SMILESCCCC(O)CO.CCCCCC(CC)C(O)C(O)CO
InChIInChI=1S/C11H24O3.C5H12O2/c1-3-5-6-7-9(4-2)11(14)10(13)8-12;1-2-3-5(7)4-6/h9-14H,3-8H2,1-2H3;5-7H,2-4H2,1H3
InChIKeyAJXGKOCRQHGCEQ-UHFFFAOYSA-N
XLogP1.45
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 51.45
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

4-pentyldodecane-1,2,3-triol
CID 175047891
5-ethylpentadecane-6,7-diol
CID 123906465
5-ethyltetradecane-6,7-diol
CID 22726226
(2S,3R)-3-propylnonane-1,2-diol
CID 132503720
3-propylnonane-1,2-diol
CID 142914720
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
tricosane-1,2-diol
CID 42607324
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528

Frequently Asked Questions

What is the IUPAC name of 4-ethylnonane-1,2,3-triol;pentane-1,2-diol?
The IUPAC name of 4-ethylnonane-1,2,3-triol;pentane-1,2-diol (CID 174858885) is 4-ethylnonane-1,2,3-triol;pentane-1,2-diol.
What is the SMILES notation for 4-ethylnonane-1,2,3-triol;pentane-1,2-diol?
The canonical SMILES for 4-ethylnonane-1,2,3-triol;pentane-1,2-diol is CCCC(O)CO.CCCCCC(CC)C(O)C(O)CO.
What is the InChIKey of 4-ethylnonane-1,2,3-triol;pentane-1,2-diol?
The InChIKey is AJXGKOCRQHGCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3.C5H12O2/c1-3-5-6-7-9(4-2)11(14)10(13)8-12;1-2-3-5(7)4-6/h9-14H,3-8H2,1-2H3;5-7H,2-4H2,1H3.
What are the key properties of 4-ethylnonane-1,2,3-triol;pentane-1,2-diol?
4-ethylnonane-1,2,3-triol;pentane-1,2-diol has a molecular weight of 308.46 g/mol, XLogP of 1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylnonane-1,2,3-triol;pentane-1,2-diol is sourced from PubChem (CID 174858885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).