3-ethyloct-6-yne-2,4-diol

C10H18O2 — CID 54155261

IUPAC3-ethyloct-6-yne-2,4-diol
SMILESCC#CCC(O)C(CC)C(C)O
InChIInChI=1S/C10H18O2/c1-4-6-7-10(12)9(5-2)8(3)11/h8-12H,5,7H2,1-3H3
InChIKeyPMOJZXBULGCEDR-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.17
Rot. Bonds4

About 3-ethyloct-6-yne-2,4-diol

3-ethyloct-6-yne-2,4-diol (PubChem CID 54155261) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-ethyloct-6-yne-2,4-diol.

Molecular Properties

Compound Name3-ethyloct-6-yne-2,4-diol
PubChem CID54155261
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-ethyloct-6-yne-2,4-diol
SMILESCC#CCC(O)C(CC)C(C)O
InChIInChI=1S/C10H18O2/c1-4-6-7-10(12)9(5-2)8(3)11/h8-12H,5,7H2,1-3H3
InChIKeyPMOJZXBULGCEDR-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethylheptane-2,5-diol
CID 86084347
2-methoxyhept-5-yn-3-ol
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5-ethylhept-2-yne
CID 54215545
5-ethyl-6-methylhept-2-yne
CID 22224299
1,1,1-trifluoro-2-(trifluoromethyl)hept-5-yn-3-ol
CID 103312449
bis(but-2-ynyl) 2-butan-2-ylpropanedioate
CID 130210137
2-methylbutane;3-methylbutan-2-ol
CID 87553210
bis(but-2-yne);ethane;2-methylbutane
CID 144516003
1,1,1-trifluorohept-5-yn-3-ol
CID 62311577
3-ethylhept-5-yn-2-one
CID 62310973
hydroxylamine;2-methylbutane
CID 175063986
diethyl 2-but-2-ynylpropanedioate
CID 79460235

Frequently Asked Questions

What is the IUPAC name of 3-ethyloct-6-yne-2,4-diol?
The IUPAC name of 3-ethyloct-6-yne-2,4-diol (CID 54155261) is 3-ethyloct-6-yne-2,4-diol.
What is the SMILES notation for 3-ethyloct-6-yne-2,4-diol?
The canonical SMILES for 3-ethyloct-6-yne-2,4-diol is CC#CCC(O)C(CC)C(C)O.
What is the InChIKey of 3-ethyloct-6-yne-2,4-diol?
The InChIKey is PMOJZXBULGCEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-6-7-10(12)9(5-2)8(3)11/h8-12H,5,7H2,1-3H3.
What are the key properties of 3-ethyloct-6-yne-2,4-diol?
3-ethyloct-6-yne-2,4-diol has a molecular weight of 170.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloct-6-yne-2,4-diol is sourced from PubChem (CID 54155261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).