1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one

C20H22O2 — CID 164666066

IUPAC1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)c1ccccc1C(=O)C#CCCCC
InChIInChI=1S/C20H22O2/c1-3-5-7-9-15-19(21)17-13-11-12-14-18(17)20(22)16-10-8-6-4-2/h11-14H,3-8H2,1-2H3
InChIKeyHCISWXVMXLRAHT-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.44
Rot. Bonds6

About 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one

1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one (PubChem CID 164666066) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one.

Molecular Properties

Compound Name1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
PubChem CID164666066
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
SMILESCCCCC#CC(=O)c1ccccc1C(=O)C#CCCCC
InChIInChI=1S/C20H22O2/c1-3-5-7-9-15-19(21)17-13-11-12-14-18(17)20(22)16-10-8-6-4-2/h11-14H,3-8H2,1-2H3
InChIKeyHCISWXVMXLRAHT-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
1-(2-chloro-3-pyridinyl)hept-2-yn-1-one
CID 164672453
1-(1-methylpyrrol-2-yl)hept-2-yn-1-one
CID 101466665
2-hex-1-ynylbenzoyl chloride
CID 10727684
oct-1-en-3-yn-2-ylbenzene
CID 86242377
N-hept-2-ynylbenzamide
CID 102291976
1-dec-1-en-3-yn-2-yl-2-fluorobenzene
CID 172559597
(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
CID 118955028
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
undec-6-yn-5-one
CID 11240698
decane;phthalic acid
CID 158763790
1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
CID 102169250

Frequently Asked Questions

What is the IUPAC name of 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one?
The IUPAC name of 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one (CID 164666066) is 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one.
What is the SMILES notation for 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one?
The canonical SMILES for 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one is CCCCC#CC(=O)c1ccccc1C(=O)C#CCCCC.
What is the InChIKey of 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one?
The InChIKey is HCISWXVMXLRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-3-5-7-9-15-19(21)17-13-11-12-14-18(17)20(22)16-10-8-6-4-2/h11-14H,3-8H2,1-2H3.
What are the key properties of 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one?
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one has a molecular weight of 294.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one is sourced from PubChem (CID 164666066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).