dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate

C20H28O4 — CID 102138325

IUPACdimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
SMILESCCCCCC/C=C/C(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O4/c1-4-5-6-7-8-12-15-17(16-13-10-9-11-14-16)18(19(21)23-2)20(22)24-3/h9-15,17-18H,4-8H2,1-3H3/b15-12+
InChIKeyINMJPIDNIVVXIT-NTCAYCPXSA-N
MW332.44 g/mol
LogP4.26
Rot. Bonds10

About dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate

dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate (PubChem CID 102138325) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
PubChem CID102138325
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Namedimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate
SMILESCCCCCC/C=C/C(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H28O4/c1-4-5-6-7-8-12-15-17(16-13-10-9-11-14-16)18(19(21)23-2)20(22)24-3/h9-15,17-18H,4-8H2,1-3H3/b15-12+
InChIKeyINMJPIDNIVVXIT-NTCAYCPXSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
methyl (Z)-2-phenylsulfanylnon-3-enoate
CID 10934775
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
(E,4R)-4-phenyldodec-5-en-2-one
CID 11357371
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dodec-3-en-2-ylbenzene
CID 140717956
octadec-3-en-2-ylbenzene
CID 140717946
(E)-1-phenyloct-2-en-1-ol
CID 10822082
[(Z)-octadec-9-enyl] (2S)-2-amino-2-phenylacetate
CID 24894063
3-methoxycarbonyltridec-4-enoic acid
CID 166068846
methyl 2-phenylheptanoate
CID 143443478

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate (CID 102138325) is dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate is CCCCCC/C=C/C(c1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate?
The InChIKey is INMJPIDNIVVXIT-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H28O4/c1-4-5-6-7-8-12-15-17(16-13-10-9-11-14-16)18(19(21)23-2)20(22)24-3/h9-15,17-18H,4-8H2,1-3H3/b15-12+.
What are the key properties of dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate?
dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate has a molecular weight of 332.44 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-1-phenylnon-2-enyl]propanedioate is sourced from PubChem (CID 102138325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).