4-ethenoxyheptane-2,6-diol

C9H18O3 — CID 174290240

IUPAC4-ethenoxyheptane-2,6-diol
SMILESC=COC(CC(C)O)CC(C)O
InChIInChI=1S/C9H18O3/c1-4-12-9(5-7(2)10)6-8(3)11/h4,7-11H,1,5-6H2,2-3H3
InChIKeyYJXARAQPKRVZFN-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.06
Rot. Bonds6

About 4-ethenoxyheptane-2,6-diol

4-ethenoxyheptane-2,6-diol (PubChem CID 174290240) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 4-ethenoxyheptane-2,6-diol.

Molecular Properties

Compound Name4-ethenoxyheptane-2,6-diol
PubChem CID174290240
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name4-ethenoxyheptane-2,6-diol
SMILESC=COC(CC(C)O)CC(C)O
InChIInChI=1S/C9H18O3/c1-4-12-9(5-7(2)10)6-8(3)11/h4,7-11H,1,5-6H2,2-3H3
InChIKeyYJXARAQPKRVZFN-UHFFFAOYSA-N
XLogP1.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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1-(1-ethenoxyethoxy)propan-2-ol
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4-[(1E)-buta-1,3-dienoxy]pentan-2-ol
CID 10630751
4-ethenoxyheptane
CID 59883029
iron(2+);bis(pentane-2,4-diol)
CID 161218003
palladium;bis(pentane-2,4-diol)
CID 58773675
copper bis(pentane-2,4-diol)
CID 135036707
europium;tetrakis(pentane-2,4-diol)
CID 59946569
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CID 87996822
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CID 13172912

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxyheptane-2,6-diol?
The IUPAC name of 4-ethenoxyheptane-2,6-diol (CID 174290240) is 4-ethenoxyheptane-2,6-diol.
What is the SMILES notation for 4-ethenoxyheptane-2,6-diol?
The canonical SMILES for 4-ethenoxyheptane-2,6-diol is C=COC(CC(C)O)CC(C)O.
What is the InChIKey of 4-ethenoxyheptane-2,6-diol?
The InChIKey is YJXARAQPKRVZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-12-9(5-7(2)10)6-8(3)11/h4,7-11H,1,5-6H2,2-3H3.
What are the key properties of 4-ethenoxyheptane-2,6-diol?
4-ethenoxyheptane-2,6-diol has a molecular weight of 174.24 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxyheptane-2,6-diol is sourced from PubChem (CID 174290240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).