1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one

C17H22O2 — CID 142032122

IUPAC1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one
SMILESC/C=C(/C)c1cc(C(=O)CC)cc(C(=O)CCC)c1
InChIInChI=1S/C17H22O2/c1-5-8-17(19)15-10-13(12(4)6-2)9-14(11-15)16(18)7-3/h6,9-11H,5,7-8H2,1-4H3/b12-6-
InChIKeyNRVLYGGPOLWWIQ-SDQBBNPISA-N
MW258.36 g/mol
LogP4.69
Rot. Bonds6

About 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one

1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one (PubChem CID 142032122) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one
PubChem CID142032122
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one
SMILESC/C=C(/C)c1cc(C(=O)CC)cc(C(=O)CCC)c1
InChIInChI=1S/C17H22O2/c1-5-8-17(19)15-10-13(12(4)6-2)9-14(11-15)16(18)7-3/h6,9-11H,5,7-8H2,1-4H3/b12-6-
InChIKeyNRVLYGGPOLWWIQ-SDQBBNPISA-N
XLogP4.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one?
The IUPAC name of 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one (CID 142032122) is 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one.
What is the SMILES notation for 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one?
The canonical SMILES for 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one is C/C=C(/C)c1cc(C(=O)CC)cc(C(=O)CCC)c1.
What is the InChIKey of 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one?
The InChIKey is NRVLYGGPOLWWIQ-SDQBBNPISA-N. The full InChI is InChI=1S/C17H22O2/c1-5-8-17(19)15-10-13(12(4)6-2)9-14(11-15)16(18)7-3/h6,9-11H,5,7-8H2,1-4H3/b12-6-.
What are the key properties of 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one?
1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one has a molecular weight of 258.36 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-but-2-en-2-yl]-5-propanoylphenyl]butan-1-one is sourced from PubChem (CID 142032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).