1-methoxyhept-3-yne

C8H14O — CID 54126530

IUPAC1-methoxyhept-3-yne
SMILESCCCC#CCCOC
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3-4,7-8H2,1-2H3
InChIKeyXSXVROAAFQONQW-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.83
Rot. Bonds3

About 1-methoxyhept-3-yne

1-methoxyhept-3-yne (PubChem CID 54126530) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-methoxyhept-3-yne.

Molecular Properties

Compound Name1-methoxyhept-3-yne
PubChem CID54126530
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name1-methoxyhept-3-yne
SMILESCCCC#CCCOC
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3-4,7-8H2,1-2H3
InChIKeyXSXVROAAFQONQW-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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

triethoxy(4-methoxybut-1-ynyl)silane
CID 139978041
6-methoxy-2-methylhex-3-yn-2-amine
CID 57418038
5-methoxypent-2-ynoic acid
CID 55302740
lithium hex-2-yne
CID 71319787
3-methoxypropanenitrile
CID 161061289
tetradeca-4,9-diyne
CID 173328648
1-chlorohept-3-yne
CID 11434969
5-butoxypent-2-yn-1-ol
CID 89211895
nonacos-4-yne
CID 22223961
ethane;3-methoxypropanenitrile
CID 142187534
pentacos-4-yne
CID 22223888
fluoromethane;1-methoxypropane
CID 54348192

Frequently Asked Questions

What is the IUPAC name of 1-methoxyhept-3-yne?
The IUPAC name of 1-methoxyhept-3-yne (CID 54126530) is 1-methoxyhept-3-yne.
What is the SMILES notation for 1-methoxyhept-3-yne?
The canonical SMILES for 1-methoxyhept-3-yne is CCCC#CCCOC.
What is the InChIKey of 1-methoxyhept-3-yne?
The InChIKey is XSXVROAAFQONQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-3-4-5-6-7-8-9-2/h3-4,7-8H2,1-2H3.
What are the key properties of 1-methoxyhept-3-yne?
1-methoxyhept-3-yne has a molecular weight of 126.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyhept-3-yne is sourced from PubChem (CID 54126530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).