1-propoxyhept-5-yn-2-one

C10H16O2 — CID 104803128

IUPAC1-propoxyhept-5-yn-2-one
SMILESCC#CCCC(=O)COCCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-10(11)9-12-8-4-2/h4,6-9H2,1-2H3
InChIKeyLAJVGMXRSKYUHZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.79
Rot. Bonds6

About 1-propoxyhept-5-yn-2-one

1-propoxyhept-5-yn-2-one (PubChem CID 104803128) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-propoxyhept-5-yn-2-one.

Molecular Properties

Compound Name1-propoxyhept-5-yn-2-one
PubChem CID104803128
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-propoxyhept-5-yn-2-one
SMILESCC#CCCC(=O)COCCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-10(11)9-12-8-4-2/h4,6-9H2,1-2H3
InChIKeyLAJVGMXRSKYUHZ-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-(2,2,3,3-tetrafluoropropoxy)hept-5-yn-2-one
CID 103473818
1-pent-3-ynoxypropan-2-one
CID 164846312
1-amino-3-propoxypropan-2-one
CID 116548438
5-ethylsulfonyl-1-propoxypentan-2-one
CID 65097748
N-ethyl-2-[2-(2-oxopentoxy)ethoxy]acetamide
CID 157484818
8-aminoundec-2-yn-6-one
CID 116608034
1-[2-(2-methoxyethoxy)ethoxy]pentan-2-one
CID 104563962
1-hydroxynon-7-yn-4-one
CID 106677619
1-(prop-2-ynylamino)hept-5-yn-2-one
CID 116589646
undec-9-yn-4-one
CID 104811869
1-hexoxyundecan-2-one
CID 57063853
N-ethyl-2-[2-[4-oxo-5-[2-[2-[[2-[2-[4-oxo-5-(2-propoxyethoxy)pentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]pentoxy]ethoxy]acetamide
CID 157294049

Frequently Asked Questions

What is the IUPAC name of 1-propoxyhept-5-yn-2-one?
The IUPAC name of 1-propoxyhept-5-yn-2-one (CID 104803128) is 1-propoxyhept-5-yn-2-one.
What is the SMILES notation for 1-propoxyhept-5-yn-2-one?
The canonical SMILES for 1-propoxyhept-5-yn-2-one is CC#CCCC(=O)COCCC.
What is the InChIKey of 1-propoxyhept-5-yn-2-one?
The InChIKey is LAJVGMXRSKYUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-10(11)9-12-8-4-2/h4,6-9H2,1-2H3.
What are the key properties of 1-propoxyhept-5-yn-2-one?
1-propoxyhept-5-yn-2-one has a molecular weight of 168.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyhept-5-yn-2-one is sourced from PubChem (CID 104803128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).