3-pentoxyoct-1-yne

C13H24O — CID 11041692

IUPAC3-pentoxyoct-1-yne
SMILESC#CC(CCCCC)OCCCCC
InChIInChI=1S/C13H24O/c1-4-7-9-11-13(6-3)14-12-10-8-5-2/h3,13H,4-5,7-12H2,1-2H3
InChIKeyRYDJDNFIPHHGCJ-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.78
Rot. Bonds9

About 3-pentoxyoct-1-yne

3-pentoxyoct-1-yne (PubChem CID 11041692) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 3-pentoxyoct-1-yne.

Molecular Properties

Compound Name3-pentoxyoct-1-yne
PubChem CID11041692
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name3-pentoxyoct-1-yne
SMILESC#CC(CCCCC)OCCCCC
InChIInChI=1S/C13H24O/c1-4-7-9-11-13(6-3)14-12-10-8-5-2/h3,13H,4-5,7-12H2,1-2H3
InChIKeyRYDJDNFIPHHGCJ-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.78
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'}

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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-pentoxyoct-1-yne?
The IUPAC name of 3-pentoxyoct-1-yne (CID 11041692) is 3-pentoxyoct-1-yne.
What is the SMILES notation for 3-pentoxyoct-1-yne?
The canonical SMILES for 3-pentoxyoct-1-yne is C#CC(CCCCC)OCCCCC.
What is the InChIKey of 3-pentoxyoct-1-yne?
The InChIKey is RYDJDNFIPHHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-4-7-9-11-13(6-3)14-12-10-8-5-2/h3,13H,4-5,7-12H2,1-2H3.
What are the key properties of 3-pentoxyoct-1-yne?
3-pentoxyoct-1-yne has a molecular weight of 196.33 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxyoct-1-yne is sourced from PubChem (CID 11041692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).