1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one

C17H18O — CID 25257766

IUPAC1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccccc1C#CCCCCC
InChIInChI=1S/C17H18O/c1-3-5-6-7-8-12-15-13-9-10-14-16(15)17(18)11-4-2/h9-11,13-14H,2-3,5-7H2,1H3
InChIKeyVQWJMJJRVCIFCG-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.14
Rot. Bonds5

About 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one

1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one (PubChem CID 25257766) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
PubChem CID25257766
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccccc1C#CCCCCC
InChIInChI=1S/C17H18O/c1-3-5-6-7-8-12-15-13-9-10-14-16(15)17(18)11-4-2/h9-11,13-14H,2-3,5-7H2,1H3
InChIKeyVQWJMJJRVCIFCG-UHFFFAOYSA-N
XLogP4.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-diazo-1-(2-hept-1-ynylphenyl)ethanone
CID 73096894
1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one
CID 25258205
2-hex-1-ynylbenzoyl chloride
CID 10727684
(Z)-2-(2-hept-1-ynylphenyl)-2-hydroxyethenediazonium
CID 11776439
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene
CID 101122268
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
2-pent-1-ynylbenzoic acid
CID 10419975
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
CID 139997204

Frequently Asked Questions

What is the IUPAC name of 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one?
The IUPAC name of 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one (CID 25257766) is 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one.
What is the SMILES notation for 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one?
The canonical SMILES for 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one is C=C=CC(=O)c1ccccc1C#CCCCCC.
What is the InChIKey of 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one?
The InChIKey is VQWJMJJRVCIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-3-5-6-7-8-12-15-13-9-10-14-16(15)17(18)11-4-2/h9-11,13-14H,2-3,5-7H2,1H3.
What are the key properties of 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one?
1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one is sourced from PubChem (CID 25257766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).