1-cyclopropyl-1-hydroxyhept-6-yn-2-one

C10H14O2 — CID 103455978

IUPAC1-cyclopropyl-1-hydroxyhept-6-yn-2-one
SMILESC#CCCCC(=O)C(O)C1CC1
InChIInChI=1S/C10H14O2/c1-2-3-4-5-9(11)10(12)8-6-7-8/h1,8,10,12H,3-7H2
InChIKeySWZKHWWSDMMAKG-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.13
Rot. Bonds5

About 1-cyclopropyl-1-hydroxyhept-6-yn-2-one

1-cyclopropyl-1-hydroxyhept-6-yn-2-one (PubChem CID 103455978) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-cyclopropyl-1-hydroxyhept-6-yn-2-one.

Molecular Properties

Compound Name1-cyclopropyl-1-hydroxyhept-6-yn-2-one
PubChem CID103455978
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-cyclopropyl-1-hydroxyhept-6-yn-2-one
SMILESC#CCCCC(=O)C(O)C1CC1
InChIInChI=1S/C10H14O2/c1-2-3-4-5-9(11)10(12)8-6-7-8/h1,8,10,12H,3-7H2
InChIKeySWZKHWWSDMMAKG-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

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CID 10354296
1,4-dicyclohexyl-1-hydroxybutan-2-one
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3-amino-2-methylnon-8-yn-4-one
CID 116548980
2-cyclopropyl-N-pent-4-ynylpropanamide
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N-(2-cyclopropyl-2-hydroxyethyl)pent-4-ynamide
CID 107358903
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
CID 175842945
1-(1-hydroxy-4-methylcyclohexyl)hex-5-yn-1-one
CID 103450893
1-chlorohex-5-ynylcyclopropane
CID 64507763
1-bromohept-6-yn-2-one
CID 46180062
1-(oxan-2-yl)hex-5-yn-1-one
CID 115798623
1-cyclopropyl-1-ethoxyhept-6-yn-2-ol
CID 116712756
1-(4-ethylpiperidin-1-yl)hex-5-yn-1-one
CID 89040804

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-hydroxyhept-6-yn-2-one?
The IUPAC name of 1-cyclopropyl-1-hydroxyhept-6-yn-2-one (CID 103455978) is 1-cyclopropyl-1-hydroxyhept-6-yn-2-one.
What is the SMILES notation for 1-cyclopropyl-1-hydroxyhept-6-yn-2-one?
The canonical SMILES for 1-cyclopropyl-1-hydroxyhept-6-yn-2-one is C#CCCCC(=O)C(O)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-hydroxyhept-6-yn-2-one?
The InChIKey is SWZKHWWSDMMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-4-5-9(11)10(12)8-6-7-8/h1,8,10,12H,3-7H2.
What are the key properties of 1-cyclopropyl-1-hydroxyhept-6-yn-2-one?
1-cyclopropyl-1-hydroxyhept-6-yn-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-hydroxyhept-6-yn-2-one is sourced from PubChem (CID 103455978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).