3-methyloct-7-yne-3,4-diol

C9H16O2 — CID 103448564

IUPAC3-methyloct-7-yne-3,4-diol
SMILESC#CCCC(O)C(C)(O)CC
InChIInChI=1S/C9H16O2/c1-4-6-7-8(10)9(3,11)5-2/h1,8,10-11H,5-7H2,2-3H3
InChIKeyUNXXWOHZUJIONB-UHFFFAOYSA-N
MW156.22 g/mol
LogP0.92
Rot. Bonds4

About 3-methyloct-7-yne-3,4-diol

3-methyloct-7-yne-3,4-diol (PubChem CID 103448564) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methyloct-7-yne-3,4-diol.

Molecular Properties

Compound Name3-methyloct-7-yne-3,4-diol
PubChem CID103448564
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methyloct-7-yne-3,4-diol
SMILESC#CCCC(O)C(C)(O)CC
InChIInChI=1S/C9H16O2/c1-4-6-7-8(10)9(3,11)5-2/h1,8,10-11H,5-7H2,2-3H3
InChIKeyUNXXWOHZUJIONB-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.92
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

2-methoxy-2-methylhept-6-yn-3-ol
CID 79197065
3-ethoxy-3-ethyloct-7-yn-4-ol
CID 116752445
3,3-dimethylnon-8-yn-4-ol
CID 115831812
3-methyldodecane-3,4-diol
CID 103448703
3-methyl-3-piperidin-1-yloct-7-yn-4-ol
CID 79065810
dodec-1-yne-5,8-diol
CID 87593549
2-(4-fluorophenyl)-2-methylhept-6-yn-3-ol
CID 64769916
3-ethylnon-8-yne-4,5-diol
CID 103459637
(5S,6S)-hexadec-1-yne-5,6-diol
CID 11196120
2-methylhex-5-yn-2-ol
CID 10996988
3,3-dimethylbut-1-yne;pent-1-yne
CID 159623707
3-ethyl-3-methylhex-5-yn-2-one
CID 130028478

Frequently Asked Questions

What is the IUPAC name of 3-methyloct-7-yne-3,4-diol?
The IUPAC name of 3-methyloct-7-yne-3,4-diol (CID 103448564) is 3-methyloct-7-yne-3,4-diol.
What is the SMILES notation for 3-methyloct-7-yne-3,4-diol?
The canonical SMILES for 3-methyloct-7-yne-3,4-diol is C#CCCC(O)C(C)(O)CC.
What is the InChIKey of 3-methyloct-7-yne-3,4-diol?
The InChIKey is UNXXWOHZUJIONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-8(10)9(3,11)5-2/h1,8,10-11H,5-7H2,2-3H3.
What are the key properties of 3-methyloct-7-yne-3,4-diol?
3-methyloct-7-yne-3,4-diol has a molecular weight of 156.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloct-7-yne-3,4-diol is sourced from PubChem (CID 103448564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).