7,8,8-trimethylnon-2-yn-5-ol

C12H22O — CID 115780052

IUPAC7,8,8-trimethylnon-2-yn-5-ol
SMILESCC#CCC(O)CC(C)C(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-8-11(13)9-10(2)12(3,4)5/h10-11,13H,8-9H2,1-5H3
InChIKeyDLZQCCGTKPCAFW-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.83
Rot. Bonds3

About 7,8,8-trimethylnon-2-yn-5-ol

7,8,8-trimethylnon-2-yn-5-ol (PubChem CID 115780052) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 7,8,8-trimethylnon-2-yn-5-ol.

Molecular Properties

Compound Name7,8,8-trimethylnon-2-yn-5-ol
PubChem CID115780052
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name7,8,8-trimethylnon-2-yn-5-ol
SMILESCC#CCC(O)CC(C)C(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-8-11(13)9-10(2)12(3,4)5/h10-11,13H,8-9H2,1-5H3
InChIKeyDLZQCCGTKPCAFW-UHFFFAOYSA-N
XLogP2.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-3-hydroxy-1-octyne
CID 93012
2-Heptanol, 3,4,5,6,6-pentamethyl-
CID 15219341
5-(1,1-Dimethylethyl)-3-octyne-2,5-diol
CID 86071809
4,6,6-Trimethyl-2-heptanol
CID 3016592
2,2,5-Trimethylheptan-4-ol
CID 53428756
2,2,5,6,6-Pentamethyl-3-heptanol
CID 313709
Teri-butyl alcohol
CID 90141761
(1S)-1-[(1S)-2,2-dimethylcyclopropyl]propan-1-ol
CID 101771036
4,5,6,7,7-Pentamethyloctan-3-ol
CID 113419
5,6,7,8,8-Pentamethylnonan-4-ol
CID 113420
3,3,6-Trimethylheptan-2-ol
CID 13978128
2,2,6-Trimethylheptan-3-ol
CID 53428763

Frequently Asked Questions

What is the IUPAC name of 7,8,8-trimethylnon-2-yn-5-ol?
The IUPAC name of 7,8,8-trimethylnon-2-yn-5-ol (CID 115780052) is 7,8,8-trimethylnon-2-yn-5-ol.
What is the SMILES notation for 7,8,8-trimethylnon-2-yn-5-ol?
The canonical SMILES for 7,8,8-trimethylnon-2-yn-5-ol is CC#CCC(O)CC(C)C(C)(C)C.
What is the InChIKey of 7,8,8-trimethylnon-2-yn-5-ol?
The InChIKey is DLZQCCGTKPCAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-6-7-8-11(13)9-10(2)12(3,4)5/h10-11,13H,8-9H2,1-5H3.
What are the key properties of 7,8,8-trimethylnon-2-yn-5-ol?
7,8,8-trimethylnon-2-yn-5-ol has a molecular weight of 182.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8-trimethylnon-2-yn-5-ol is sourced from PubChem (CID 115780052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).