6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C20H18O — CID 62339021

IUPAC6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1CC#Cc1ccccc1
InChIInChI=1S/C20H18O/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-5,8-9,11,15,18H,7,12-14H2
InChIKeyLSKDGINRCWOXSB-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.26
Rot. Bonds1

About 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 62339021) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID62339021
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1CC#Cc1ccccc1
InChIInChI=1S/C20H18O/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-5,8-9,11,15,18H,7,12-14H2
InChIKeyLSKDGINRCWOXSB-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 62339021) is 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1c2ccccc2CCCC1CC#Cc1ccccc1.
What is the InChIKey of 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is LSKDGINRCWOXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c21-20-18(13-6-10-16-8-2-1-3-9-16)14-7-12-17-11-4-5-15-19(17)20/h1-5,8-9,11,15,18H,7,12-14H2.
What are the key properties of 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 274.36 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylprop-2-ynyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 62339021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).