3-prop-2-ynoxyoct-1-yne

C11H16O — CID 91563507

IUPAC3-prop-2-ynoxyoct-1-yne
SMILESC#CCOC(C#C)CCCCC
InChIInChI=1S/C11H16O/c1-4-7-8-9-11(6-3)12-10-5-2/h2-3,11H,4,7-10H2,1H3
InChIKeyRJROYBZGJRJKEE-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.22
Rot. Bonds6

About 3-prop-2-ynoxyoct-1-yne

3-prop-2-ynoxyoct-1-yne (PubChem CID 91563507) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-prop-2-ynoxyoct-1-yne.

Molecular Properties

Compound Name3-prop-2-ynoxyoct-1-yne
PubChem CID91563507
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3-prop-2-ynoxyoct-1-yne
SMILESC#CCOC(C#C)CCCCC
InChIInChI=1S/C11H16O/c1-4-7-8-9-11(6-3)12-10-5-2/h2-3,11H,4,7-10H2,1H3
InChIKeyRJROYBZGJRJKEE-UHFFFAOYSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-prop-2-ynoxyoct-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Butoxyheptane
CID 20545598
(6R,7S)-6,7-Epoxy-1,3-tetradecadiyne
CID 73120919
2-Ethynyl-6-methyloxane
CID 73823629
(2R,3S)-2-ethynyl-3-tridecyloxirane
CID 15524372
3-Butoxyoct-1-yne
CID 20555681
2-Ethoxyheptane
CID 22559412
3-Methoxynon-1-yne
CID 44720560
3-Butoxy-1-heptyne
CID 88798998
(3S,4S)-3-t-butyloxy-4-fluoro-1-octyne
CID 15567161
1-Fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 20555674
(3S,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 57067618
1,2-Difluoro-3-oct-1-yn-3-yloxycyclohexane
CID 89144653

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxyoct-1-yne?
The IUPAC name of 3-prop-2-ynoxyoct-1-yne (CID 91563507) is 3-prop-2-ynoxyoct-1-yne.
What is the SMILES notation for 3-prop-2-ynoxyoct-1-yne?
The canonical SMILES for 3-prop-2-ynoxyoct-1-yne is C#CCOC(C#C)CCCCC.
What is the InChIKey of 3-prop-2-ynoxyoct-1-yne?
The InChIKey is RJROYBZGJRJKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-4-7-8-9-11(6-3)12-10-5-2/h2-3,11H,4,7-10H2,1H3.
What are the key properties of 3-prop-2-ynoxyoct-1-yne?
3-prop-2-ynoxyoct-1-yne has a molecular weight of 164.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxyoct-1-yne is sourced from PubChem (CID 91563507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).