3-ethynyl-2-methyloct-1-en-3-ol

C11H18O — CID 71390392

IUPAC3-ethynyl-2-methyloct-1-en-3-ol
SMILESC#CC(O)(CCCCC)C(=C)C
InChIInChI=1S/C11H18O/c1-5-7-8-9-11(12,6-2)10(3)4/h2,12H,3,5,7-9H2,1,4H3
InChIKeyNNMMRWREZOTQQQ-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.51
Rot. Bonds5

About 3-ethynyl-2-methyloct-1-en-3-ol

3-ethynyl-2-methyloct-1-en-3-ol (PubChem CID 71390392) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-ethynyl-2-methyloct-1-en-3-ol.

Molecular Properties

Compound Name3-ethynyl-2-methyloct-1-en-3-ol
PubChem CID71390392
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-ethynyl-2-methyloct-1-en-3-ol
SMILESC#CC(O)(CCCCC)C(=C)C
InChIInChI=1S/C11H18O/c1-5-7-8-9-11(12,6-2)10(3)4/h2,12H,3,5,7-9H2,1,4H3
InChIKeyNNMMRWREZOTQQQ-UHFFFAOYSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylhept-1-ene-3,3-diol
CID 57069877
3-(chloromethyl)non-1-yn-3-ol
CID 90119781
4-methyldec-1-yn-4-ol
CID 12573338
3,4-dimethylundeca-1,2-dien-4-ol
CID 11106287
dodecane-1,1,1-triol
CID 22412604
7-hexylhexadecan-7-ol
CID 141253911
triacontane-1,1,1-triol
CID 87376487
docosane-10,10-diol
CID 20528880
3-methoxy-2,3-dimethylundec-1-ene
CID 155803303
tritriacontane-15,15,16,16-tetrol
CID 19863089
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-methyloct-1-en-3-ol?
The IUPAC name of 3-ethynyl-2-methyloct-1-en-3-ol (CID 71390392) is 3-ethynyl-2-methyloct-1-en-3-ol.
What is the SMILES notation for 3-ethynyl-2-methyloct-1-en-3-ol?
The canonical SMILES for 3-ethynyl-2-methyloct-1-en-3-ol is C#CC(O)(CCCCC)C(=C)C.
What is the InChIKey of 3-ethynyl-2-methyloct-1-en-3-ol?
The InChIKey is NNMMRWREZOTQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-5-7-8-9-11(12,6-2)10(3)4/h2,12H,3,5,7-9H2,1,4H3.
What are the key properties of 3-ethynyl-2-methyloct-1-en-3-ol?
3-ethynyl-2-methyloct-1-en-3-ol has a molecular weight of 166.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyloct-1-en-3-ol is sourced from PubChem (CID 71390392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).