1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one

C13H18O — CID 115801586

IUPAC1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1C2CCCCC21
InChIInChI=1S/C13H18O/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h10-11,13H,4-9H2,1H3
InChIKeyWIHLBUIMXJHTAJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.80
Rot. Bonds3

About 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one

1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one (PubChem CID 115801586) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one
PubChem CID115801586
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)C1C2CCCCC21
InChIInChI=1S/C13H18O/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h10-11,13H,4-9H2,1H3
InChIKeyWIHLBUIMXJHTAJ-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropylhex-4-yn-1-one
CID 63351582
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
CID 114966956
1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one
CID 114969604
1-(4,4-difluorocyclohexyl)hex-4-yn-1-one
CID 105129038
1-cyclopropylhept-5-yn-2-one
CID 104803463
N-pent-3-ynylcyclohexanecarboxamide
CID 115977262
1-amino-1-cyclopropyloct-6-yn-3-one
CID 116608937
1-(1-methylcyclopentyl)hex-4-yn-1-one
CID 115801490
1-piperidin-1-ylhex-4-yn-1-one
CID 173025445
1-morpholin-3-ylhex-4-yn-1-one
CID 116576446
sodium hex-4-ynoate
CID 141345346
1-piperidin-4-ylhept-5-yn-2-one
CID 116560051

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one (CID 115801586) is 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one is CC#CCCC(=O)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one?
The InChIKey is WIHLBUIMXJHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h10-11,13H,4-9H2,1H3.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one?
1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one has a molecular weight of 190.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one is sourced from PubChem (CID 115801586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).