1-(1-methoxycyclobutyl)hex-4-yn-1-one

C11H16O2 — CID 116706870

IUPAC1-(1-methoxycyclobutyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(OC)CCC1
InChIInChI=1S/C11H16O2/c1-3-4-5-7-10(12)11(13-2)8-6-9-11/h5-9H2,1-2H3
InChIKeyQQYQDKLOUARFJI-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.93
Rot. Bonds4

About 1-(1-methoxycyclobutyl)hex-4-yn-1-one

1-(1-methoxycyclobutyl)hex-4-yn-1-one (PubChem CID 116706870) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)hex-4-yn-1-one
PubChem CID116706870
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(1-methoxycyclobutyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1(OC)CCC1
InChIInChI=1S/C11H16O2/c1-3-4-5-7-10(12)11(13-2)8-6-9-11/h5-9H2,1-2H3
InChIKeyQQYQDKLOUARFJI-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylcyclopentyl)hex-4-yn-1-one
CID 115801490
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
1-(1-ethylcyclopentyl)hex-4-yn-1-one
CID 115801596
1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
CID 116748548
1-[1-(aminomethyl)cyclopropyl]hex-4-yn-1-one
CID 116601420
3-cyclopentyl-1-(1-methoxycycloheptyl)propan-1-one
CID 114191963
2-methoxy-1-(1-methoxycyclopentyl)ethanone
CID 104610256
1-(1-methoxycyclooctyl)propan-1-one
CID 83225194
1-(1-methoxycyclohexyl)-5-methylhexan-1-one
CID 116748157
1-(4-aminooxan-4-yl)hex-4-yn-1-one
CID 116604779
2-cyclopentyl-1-(1-methoxycyclopentyl)ethanone
CID 104610038
4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)hex-4-yn-1-one?
The IUPAC name of 1-(1-methoxycyclobutyl)hex-4-yn-1-one (CID 116706870) is 1-(1-methoxycyclobutyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)hex-4-yn-1-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)hex-4-yn-1-one is CC#CCCC(=O)C1(OC)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)hex-4-yn-1-one?
The InChIKey is QQYQDKLOUARFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-4-5-7-10(12)11(13-2)8-6-9-11/h5-9H2,1-2H3.
What are the key properties of 1-(1-methoxycyclobutyl)hex-4-yn-1-one?
1-(1-methoxycyclobutyl)hex-4-yn-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)hex-4-yn-1-one is sourced from PubChem (CID 116706870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).