1-(pent-4-ynoxymethoxy)octane

C14H26O2 — CID 156529634

IUPAC1-(pent-4-ynoxymethoxy)octane
SMILESC#CCCCOCOCCCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14-15-12-10-6-4-2/h2H,3,5-14H2,1H3
InChIKeyCHRPOPCLRQCOQR-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.75
Rot. Bonds12

About 1-(pent-4-ynoxymethoxy)octane

1-(pent-4-ynoxymethoxy)octane (PubChem CID 156529634) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(pent-4-ynoxymethoxy)octane.

Molecular Properties

Compound Name1-(pent-4-ynoxymethoxy)octane
PubChem CID156529634
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-(pent-4-ynoxymethoxy)octane
SMILESC#CCCCOCOCCCCCCCC
InChIInChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14-15-12-10-6-4-2/h2H,3,5-14H2,1H3
InChIKeyCHRPOPCLRQCOQR-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(hexoxymethoxy)non-1-yne
CID 156529681
9-(octoxymethoxy)non-1-yne
CID 156529699
1-(but-3-ynoxymethoxy)hexane
CID 156529666
11-hexoxyundec-1-yne
CID 89349998
1-(prop-2-ynoxymethoxy)decane
CID 156529651
8-(ethoxymethoxy)oct-1-yne
CID 156529670
5-(methoxymethoxy)pent-1-yne
CID 10725365
oct-1-yne
CID 19597608
CID 172706336
CID 172706336
5-pent-4-ynoxypent-1-yne
CID 57020380
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973

Frequently Asked Questions

What is the IUPAC name of 1-(pent-4-ynoxymethoxy)octane?
The IUPAC name of 1-(pent-4-ynoxymethoxy)octane (CID 156529634) is 1-(pent-4-ynoxymethoxy)octane.
What is the SMILES notation for 1-(pent-4-ynoxymethoxy)octane?
The canonical SMILES for 1-(pent-4-ynoxymethoxy)octane is C#CCCCOCOCCCCCCCC.
What is the InChIKey of 1-(pent-4-ynoxymethoxy)octane?
The InChIKey is CHRPOPCLRQCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-5-7-8-9-11-13-16-14-15-12-10-6-4-2/h2H,3,5-14H2,1H3.
What are the key properties of 1-(pent-4-ynoxymethoxy)octane?
1-(pent-4-ynoxymethoxy)octane has a molecular weight of 226.36 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pent-4-ynoxymethoxy)octane is sourced from PubChem (CID 156529634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).