1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one

C15H16O — CID 63247450

IUPAC1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1CCCc2ccccc21
InChIInChI=1S/C15H16O/c1-2-3-11-15(16)14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10-11H2,1H3
InChIKeyBRCDIDWSBJQPKT-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.09
Rot. Bonds2

About 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one

1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one (PubChem CID 63247450) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one
PubChem CID63247450
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1CCCc2ccccc21
InChIInChI=1S/C15H16O/c1-2-3-11-15(16)14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10-11H2,1H3
InChIKeyBRCDIDWSBJQPKT-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.09
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

1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
2-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 63247062
3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
CID 114282258
3-(2-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 103007449
N,N-bis(2-hydroxyethyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 61233966
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 103047992
N-(1-cyanoethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55090369
4-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
CID 65167319
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-cyclopropyl-1-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 65407992

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one?
The IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one (CID 63247450) is 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one is CC#CCC(=O)C1CCCc2ccccc21.
What is the InChIKey of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one?
The InChIKey is BRCDIDWSBJQPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O/c1-2-3-11-15(16)14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10-11H2,1H3.
What are the key properties of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one?
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one has a molecular weight of 212.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pent-3-yn-1-one is sourced from PubChem (CID 63247450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).