1-methoxyhept-1-yne

C8H14O — CID 12564137

IUPAC1-methoxyhept-1-yne
SMILESCCCCCC#COC
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3-6H2,1-2H3
InChIKeyJRCYRBYUPKHBOI-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.17
Rot. Bonds3

About 1-methoxyhept-1-yne

1-methoxyhept-1-yne (PubChem CID 12564137) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-methoxyhept-1-yne.

Molecular Properties

Compound Name1-methoxyhept-1-yne
PubChem CID12564137
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name1-methoxyhept-1-yne
SMILESCCCCCC#COC
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3-6H2,1-2H3
InChIKeyJRCYRBYUPKHBOI-UHFFFAOYSA-N
XLogP2.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.17
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

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CID 12682489
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CID 12813434
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CID 20565086
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CID 54295464
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CID 86209931
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Frequently Asked Questions

What is the IUPAC name of 1-methoxyhept-1-yne?
The IUPAC name of 1-methoxyhept-1-yne (CID 12564137) is 1-methoxyhept-1-yne.
What is the SMILES notation for 1-methoxyhept-1-yne?
The canonical SMILES for 1-methoxyhept-1-yne is CCCCCC#COC.
What is the InChIKey of 1-methoxyhept-1-yne?
The InChIKey is JRCYRBYUPKHBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3-6H2,1-2H3.
What are the key properties of 1-methoxyhept-1-yne?
1-methoxyhept-1-yne has a molecular weight of 126.20 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyhept-1-yne is sourced from PubChem (CID 12564137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).