1-decan-2-yloxyhexane-1,2,3,4,6-pentol

C16H34O6 — CID 91342707

IUPAC1-decan-2-yloxyhexane-1,2,3,4,6-pentol
SMILESCCCCCCCCC(C)OC(O)C(O)C(O)C(O)CCO
InChIInChI=1S/C16H34O6/c1-3-4-5-6-7-8-9-12(2)22-16(21)15(20)14(19)13(18)10-11-17/h12-21H,3-11H2,1-2H3
InChIKeyMODHZFNSIVWFRX-UHFFFAOYSA-N
MW322.44 g/mol
LogP0.93
Rot. Bonds14

About 1-decan-2-yloxyhexane-1,2,3,4,6-pentol

1-decan-2-yloxyhexane-1,2,3,4,6-pentol (PubChem CID 91342707) has the molecular formula C16H34O6 and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-decan-2-yloxyhexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name1-decan-2-yloxyhexane-1,2,3,4,6-pentol
PubChem CID91342707
Molecular FormulaC16H34O6
Molecular Weight322.44 g/mol
Exact Mass322.24
IUPAC Name1-decan-2-yloxyhexane-1,2,3,4,6-pentol
SMILESCCCCCCCCC(C)OC(O)C(O)C(O)C(O)CCO
InChIInChI=1S/C16H34O6/c1-3-4-5-6-7-8-9-12(2)22-16(21)15(20)14(19)13(18)10-11-17/h12-21H,3-11H2,1-2H3
InChIKeyMODHZFNSIVWFRX-UHFFFAOYSA-N
XLogP0.93
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

1-nonan-3-yloxyhexane-1,2,3,4,6-pentol
CID 90847173
1-(6-dodecan-4-yloxy-1,4,6-trihydroxy-5-methylhexan-3-yl)oxyhexane-1,2,3,4,6-pentol
CID 91313722
2-octan-2-yloxyoctane;propane-1,2-diol
CID 174594083
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
7-methyloctadecane-1,3,4-triol
CID 154366678
tridecane-2,3,4-triol
CID 90443062
2-methyldodecane-3,4-diol
CID 103456553
(2R,3R)-1,1-dimethoxydecane-2,3-diol
CID 121009247
4-ethylnonadecane-1,3-diol
CID 57082750
octan-2-yloxymethanol
CID 57306212
2-(1-methoxyethoxy)dodecane
CID 121368896
2-methyldodecane-1,3-diol
CID 14736951

Frequently Asked Questions

What is the IUPAC name of 1-decan-2-yloxyhexane-1,2,3,4,6-pentol?
The IUPAC name of 1-decan-2-yloxyhexane-1,2,3,4,6-pentol (CID 91342707) is 1-decan-2-yloxyhexane-1,2,3,4,6-pentol.
What is the SMILES notation for 1-decan-2-yloxyhexane-1,2,3,4,6-pentol?
The canonical SMILES for 1-decan-2-yloxyhexane-1,2,3,4,6-pentol is CCCCCCCCC(C)OC(O)C(O)C(O)C(O)CCO.
What is the InChIKey of 1-decan-2-yloxyhexane-1,2,3,4,6-pentol?
The InChIKey is MODHZFNSIVWFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6/c1-3-4-5-6-7-8-9-12(2)22-16(21)15(20)14(19)13(18)10-11-17/h12-21H,3-11H2,1-2H3.
What are the key properties of 1-decan-2-yloxyhexane-1,2,3,4,6-pentol?
1-decan-2-yloxyhexane-1,2,3,4,6-pentol has a molecular weight of 322.44 g/mol, XLogP of 0.93, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decan-2-yloxyhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 91342707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).