4-methylhex-1-yn-3-ol

C7H12O — CID 64914374

IUPAC4-methylhex-1-yn-3-ol
SMILESC#CC(O)C(C)CC
InChIInChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h2,6-8H,4H2,1,3H3
InChIKeyRTEYYSJOBZEKTH-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.03
Rot. Bonds2

About 4-methylhex-1-yn-3-ol

4-methylhex-1-yn-3-ol (PubChem CID 64914374) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4-methylhex-1-yn-3-ol.

Molecular Properties

Compound Name4-methylhex-1-yn-3-ol
PubChem CID64914374
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4-methylhex-1-yn-3-ol
SMILESC#CC(O)C(C)CC
InChIInChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h2,6-8H,4H2,1,3H3
InChIKeyRTEYYSJOBZEKTH-UHFFFAOYSA-N
XLogP1.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.03
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-methyl-3-propan-2-ylhex-1-yne
CID 153404672
(3R,4R)-4-methylhex-1-yn-3-amine
CID 130642169
(2S,3R)-3-methylpentan-2-ol
CID 6993006
ethane;4-propan-2-ylsulfanylhex-1-yn-3-ol;prop-1-yne
CID 143703246
(2R,3S,4R)-3-(ethylamino)hex-5-yne-2,4-diol
CID 141023692
1-(2-methylpropoxy)prop-2-yn-1-ol
CID 89283914
(4S)-3,4-dimethylhexane;methyliodanuidylmethane
CID 168990410
3-ethyl-4-methylpent-1-yne
CID 15093812
(3S,4S,5R,6R,7S,8S)-8-methoxy-3,5,6,7-tetramethyldec-1-yn-4-ol
CID 126723997
(3R,4R)-3,4-dimethylhexane;methane
CID 159261482
(4R)-5-ethylhept-1-yn-4-ol
CID 130123346
3-butan-2-yloxypent-1-yne
CID 89195467

Frequently Asked Questions

What is the IUPAC name of 4-methylhex-1-yn-3-ol?
The IUPAC name of 4-methylhex-1-yn-3-ol (CID 64914374) is 4-methylhex-1-yn-3-ol.
What is the SMILES notation for 4-methylhex-1-yn-3-ol?
The canonical SMILES for 4-methylhex-1-yn-3-ol is C#CC(O)C(C)CC.
What is the InChIKey of 4-methylhex-1-yn-3-ol?
The InChIKey is RTEYYSJOBZEKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-6(3)7(8)5-2/h2,6-8H,4H2,1,3H3.
What are the key properties of 4-methylhex-1-yn-3-ol?
4-methylhex-1-yn-3-ol has a molecular weight of 112.17 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhex-1-yn-3-ol is sourced from PubChem (CID 64914374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).