ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one

C22H36O — CID 142121045

IUPACethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one
SMILESCC.CCCC(CCC)/C(=C\C(=O)CC)Cc1cccc(C)c1
InChIInChI=1S/C20H30O.C2H6/c1-5-9-18(10-6-2)19(15-20(21)7-3)14-17-12-8-11-16(4)13-17;1-2/h8,11-13,15,18H,5-7,9-10,14H2,1-4H3;1-2H3/b19-15-;
InChIKeyCVFCUOGMHFQXEF-HVENRQQKSA-N
MW316.53 g/mol
LogP6.69
Rot. Bonds9

About ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one

ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one (PubChem CID 142121045) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one.

Molecular Properties

Compound Nameethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one
PubChem CID142121045
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Nameethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one
SMILESCC.CCCC(CCC)/C(=C\C(=O)CC)Cc1cccc(C)c1
InChIInChI=1S/C20H30O.C2H6/c1-5-9-18(10-6-2)19(15-20(21)7-3)14-17-12-8-11-16(4)13-17;1-2/h8,11-13,15,18H,5-7,9-10,14H2,1-4H3;1-2H3/b19-15-;
InChIKeyCVFCUOGMHFQXEF-HVENRQQKSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
azanium 2-(3-methylphenyl)acetate
CID 141323779
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
2-(3-methylphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65424823
N-(4-aminobutan-2-yl)-N-methyl-2-(3-methylphenyl)acetamide
CID 63225559
2-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62626750
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one?
The IUPAC name of ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one (CID 142121045) is ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one.
What is the SMILES notation for ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one?
The canonical SMILES for ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one is CC.CCCC(CCC)/C(=C\C(=O)CC)Cc1cccc(C)c1.
What is the InChIKey of ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one?
The InChIKey is CVFCUOGMHFQXEF-HVENRQQKSA-N. The full InChI is InChI=1S/C20H30O.C2H6/c1-5-9-18(10-6-2)19(15-20(21)7-3)14-17-12-8-11-16(4)13-17;1-2/h8,11-13,15,18H,5-7,9-10,14H2,1-4H3;1-2H3/b19-15-;.
What are the key properties of ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one?
ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one has a molecular weight of 316.53 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-5-[(3-methylphenyl)methyl]-6-propylnon-4-en-3-one is sourced from PubChem (CID 142121045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).