1-ethoxyoct-7-yn-4-one

C10H16O2 — CID 105100778

IUPAC1-ethoxyoct-7-yn-4-one
SMILESC#CCCC(=O)CCCOCC
InChIInChI=1S/C10H16O2/c1-3-5-7-10(11)8-6-9-12-4-2/h1H,4-9H2,2H3
InChIKeyJYSGARHXCSYJBQ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.79
Rot. Bonds7

About 1-ethoxyoct-7-yn-4-one

1-ethoxyoct-7-yn-4-one (PubChem CID 105100778) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-ethoxyoct-7-yn-4-one.

Molecular Properties

Compound Name1-ethoxyoct-7-yn-4-one
PubChem CID105100778
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-ethoxyoct-7-yn-4-one
SMILESC#CCCC(=O)CCCOCC
InChIInChI=1S/C10H16O2/c1-3-5-7-10(11)8-6-9-12-4-2/h1H,4-9H2,2H3
InChIKeyJYSGARHXCSYJBQ-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-methoxyoct-7-yn-4-one
CID 65092248
1,9-diethoxynonan-5-one
CID 150666797
4-ethoxy-N-pent-4-ynylbutanamide
CID 103708929
2-ethoxyethyl pent-4-ynoate
CID 82363239
9-ethoxynonane-2,5-dione
CID 13027943
6-ethoxyhex-1-yne;hex-5-yn-1-ol
CID 158489724
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
N-[2-[2-[[(4S)-8-[2-[[(5S)-5-[[2-[(5S)-4,11-dioxo-12-(4-oxooct-7-ynoxy)-5-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]dodecoxy]acetyl]amino]-9-ethoxy-6-oxononyl]amino]-2-oxoethoxy]-5-oxo-4-[[2-[2-(pent-4-ynoylamino)ethoxy]acetyl]amino]octyl]amino]-2-oxoethoxy]ethyl]pent-4-ynamide
CID 158378263
4-ethoxy-N-propyl-N-prop-2-ynylbutanamide
CID 78970496
nonadec-18-yn-8-one
CID 142782006
8-ethoxy-6-oxooctanoic acid
CID 154310113
propanoyl 4-ethoxybutanoate
CID 174267345

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyoct-7-yn-4-one?
The IUPAC name of 1-ethoxyoct-7-yn-4-one (CID 105100778) is 1-ethoxyoct-7-yn-4-one.
What is the SMILES notation for 1-ethoxyoct-7-yn-4-one?
The canonical SMILES for 1-ethoxyoct-7-yn-4-one is C#CCCC(=O)CCCOCC.
What is the InChIKey of 1-ethoxyoct-7-yn-4-one?
The InChIKey is JYSGARHXCSYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-7-10(11)8-6-9-12-4-2/h1H,4-9H2,2H3.
What are the key properties of 1-ethoxyoct-7-yn-4-one?
1-ethoxyoct-7-yn-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyoct-7-yn-4-one is sourced from PubChem (CID 105100778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).