5,5-dimethyloct-7-en-2-yne-1,4-diol

C10H16O2 — CID 11745031

IUPAC5,5-dimethyloct-7-en-2-yne-1,4-diol
SMILESC=CCC(C)(C)C(O)C#CCO
InChIInChI=1S/C10H16O2/c1-4-7-10(2,3)9(12)6-5-8-11/h4,9,11-12H,1,7-8H2,2-3H3
InChIKeyWEWRYQXJYXLROU-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.95
Rot. Bonds3

About 5,5-dimethyloct-7-en-2-yne-1,4-diol

5,5-dimethyloct-7-en-2-yne-1,4-diol (PubChem CID 11745031) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5,5-dimethyloct-7-en-2-yne-1,4-diol.

Molecular Properties

Compound Name5,5-dimethyloct-7-en-2-yne-1,4-diol
PubChem CID11745031
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5,5-dimethyloct-7-en-2-yne-1,4-diol
SMILESC=CCC(C)(C)C(O)C#CCO
InChIInChI=1S/C10H16O2/c1-4-7-10(2,3)9(12)6-5-8-11/h4,9,11-12H,1,7-8H2,2-3H3
InChIKeyWEWRYQXJYXLROU-UHFFFAOYSA-N
XLogP0.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-2-methylpent-4-en-1-ol
CID 126972063
1,1,1-Trifluoro-5,5-dimethyloct-7-en-2-yn-4-ol
CID 135023914
2-Prop-2-enyl-2-prop-2-ynylpropane-1,3-diol
CID 85548660
1-Fluoro-7,7-dimethylundec-10-en-4-yn-3-ol
CID 141012200
1-Methoxy-5,5-dimethyloct-7-en-2-yn-4-ol
CID 14271068
(3R)-4,4-dimethyl-1-(2-methylcyclobuten-1-yl)hept-6-en-1-yn-3-ol
CID 14379158
5-Methoxynon-8-en-3-yn-1-ol
CID 71418969
6-Methoxydec-9-en-4-yn-1-ol
CID 71418972
4-Hydroxy-5,5-dimethyloct-7-en-2-ynoic acid
CID 129927402
(3S,5S)-4,4-dimethylhepta-1,6-diene-3,5-diol
CID 131230524
6,6,9-Trimethyldeca-1,8-dien-3-yn-5-ol
CID 154707186
(2S)-3,3-dimethylhex-5-en-2-ol
CID 102526529

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloct-7-en-2-yne-1,4-diol?
The IUPAC name of 5,5-dimethyloct-7-en-2-yne-1,4-diol (CID 11745031) is 5,5-dimethyloct-7-en-2-yne-1,4-diol.
What is the SMILES notation for 5,5-dimethyloct-7-en-2-yne-1,4-diol?
The canonical SMILES for 5,5-dimethyloct-7-en-2-yne-1,4-diol is C=CCC(C)(C)C(O)C#CCO.
What is the InChIKey of 5,5-dimethyloct-7-en-2-yne-1,4-diol?
The InChIKey is WEWRYQXJYXLROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-10(2,3)9(12)6-5-8-11/h4,9,11-12H,1,7-8H2,2-3H3.
What are the key properties of 5,5-dimethyloct-7-en-2-yne-1,4-diol?
5,5-dimethyloct-7-en-2-yne-1,4-diol has a molecular weight of 168.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloct-7-en-2-yne-1,4-diol is sourced from PubChem (CID 11745031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).