3-(methoxymethyl)hept-6-en-1-yn-3-ol

C9H14O2 — CID 171107410

IUPAC3-(methoxymethyl)hept-6-en-1-yn-3-ol
SMILESC#CC(O)(CCC=C)COC
InChIInChI=1S/C9H14O2/c1-4-6-7-9(10,5-2)8-11-3/h2,4,10H,1,6-8H2,3H3
InChIKeyHIXISKUUVXLNCD-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.96
Rot. Bonds5

About 3-(methoxymethyl)hept-6-en-1-yn-3-ol

3-(methoxymethyl)hept-6-en-1-yn-3-ol (PubChem CID 171107410) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(methoxymethyl)hept-6-en-1-yn-3-ol.

Molecular Properties

Compound Name3-(methoxymethyl)hept-6-en-1-yn-3-ol
PubChem CID171107410
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(methoxymethyl)hept-6-en-1-yn-3-ol
SMILESC#CC(O)(CCC=C)COC
InChIInChI=1S/C9H14O2/c1-4-6-7-9(10,5-2)8-11-3/h2,4,10H,1,6-8H2,3H3
InChIKeyHIXISKUUVXLNCD-UHFFFAOYSA-N
XLogP0.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
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

(2R,3S)-2-ethynylhex-5-ene-1,2,3-triol
CID 154719989
(3R)-3-(methoxymethyl)hept-6-en-1-yn-3-ol
CID 171107396
(3R)-3-(methoxymethyl)-1-trimethylsilylhept-6-en-1-yn-3-ol
CID 171107456
CID 173741433
CID 173741433
1-Methoxy-2-methylhex-5-en-2-ol
CID 104656245
2-Methyl-1-propoxyhex-5-en-2-ol
CID 104656370
2-Methyl-1-propan-2-yloxyhex-5-en-2-ol
CID 104656373
1-Ethoxy-2-methylhex-5-en-2-ol
CID 104656420

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)hept-6-en-1-yn-3-ol?
The IUPAC name of 3-(methoxymethyl)hept-6-en-1-yn-3-ol (CID 171107410) is 3-(methoxymethyl)hept-6-en-1-yn-3-ol.
What is the SMILES notation for 3-(methoxymethyl)hept-6-en-1-yn-3-ol?
The canonical SMILES for 3-(methoxymethyl)hept-6-en-1-yn-3-ol is C#CC(O)(CCC=C)COC.
What is the InChIKey of 3-(methoxymethyl)hept-6-en-1-yn-3-ol?
The InChIKey is HIXISKUUVXLNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-7-9(10,5-2)8-11-3/h2,4,10H,1,6-8H2,3H3.
What are the key properties of 3-(methoxymethyl)hept-6-en-1-yn-3-ol?
3-(methoxymethyl)hept-6-en-1-yn-3-ol has a molecular weight of 154.21 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)hept-6-en-1-yn-3-ol is sourced from PubChem (CID 171107410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).