1-propan-2-yloxyoct-1-yne

C11H20O — CID 174437797

IUPAC1-propan-2-yloxyoct-1-yne
SMILESCCCCCCC#COC(C)C
InChIInChI=1S/C11H20O/c1-4-5-6-7-8-9-10-12-11(2)3/h11H,4-8H2,1-3H3
InChIKeyZTQPPJWIRUELQD-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.34
Rot. Bonds5

About 1-propan-2-yloxyoct-1-yne

1-propan-2-yloxyoct-1-yne (PubChem CID 174437797) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-propan-2-yloxyoct-1-yne.

Molecular Properties

Compound Name1-propan-2-yloxyoct-1-yne
PubChem CID174437797
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name1-propan-2-yloxyoct-1-yne
SMILESCCCCCCC#COC(C)C
InChIInChI=1S/C11H20O/c1-4-5-6-7-8-9-10-12-11(2)3/h11H,4-8H2,1-3H3
InChIKeyZTQPPJWIRUELQD-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.34
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

nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
henicos-8-yne
CID 22224321
18,21-dimethyloctacos-12-yne
CID 22224150
16-butan-2-ylhexacos-6-yne
CID 22223780
13-butan-2-ylhexacos-8-yne
CID 22224143
10-methylheptadec-3-yne
CID 22224077
heptadeca-4,7,10-triyne
CID 171715223
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
ethyl-dimethyl-oct-1-ynoxyazanium
CID 21279585
6-propan-2-ylicos-9-yne
CID 22223793

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyoct-1-yne?
The IUPAC name of 1-propan-2-yloxyoct-1-yne (CID 174437797) is 1-propan-2-yloxyoct-1-yne.
What is the SMILES notation for 1-propan-2-yloxyoct-1-yne?
The canonical SMILES for 1-propan-2-yloxyoct-1-yne is CCCCCCC#COC(C)C.
What is the InChIKey of 1-propan-2-yloxyoct-1-yne?
The InChIKey is ZTQPPJWIRUELQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-4-5-6-7-8-9-10-12-11(2)3/h11H,4-8H2,1-3H3.
What are the key properties of 1-propan-2-yloxyoct-1-yne?
1-propan-2-yloxyoct-1-yne has a molecular weight of 168.28 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyoct-1-yne is sourced from PubChem (CID 174437797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).