dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate

C20H22O4 — CID 135072454

IUPACdimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate
SMILESCOC(=O)C(CCC/C=C/c1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C20H22O4/c1-23-19(21)18(20(22)24-2)11-5-3-4-8-15-12-13-16-9-6-7-10-17(16)14-15/h4,6-10,12-14,18H,3,5,11H2,1-2H3/b8-4+
InChIKeyMYSANWOEVLYBJV-XBXARRHUSA-N
MW326.39 g/mol
LogP3.99
Rot. Bonds7

About dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate

dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate (PubChem CID 135072454) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate
PubChem CID135072454
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namedimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate
SMILESCOC(=O)C(CCC/C=C/c1ccc2ccccc2c1)C(=O)OC
InChIInChI=1S/C20H22O4/c1-23-19(21)18(20(22)24-2)11-5-3-4-8-15-12-13-16-9-6-7-10-17(16)14-15/h4,6-10,12-14,18H,3,5,11H2,1-2H3/b8-4+
InChIKeyMYSANWOEVLYBJV-XBXARRHUSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.99
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'}

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Related Compounds

(E)-5-naphthalen-2-ylpent-4-en-1-ol
CID 11252836
methyl (E,2S)-2-methyl-4-naphthalen-2-ylbut-3-enoate
CID 164682787
2-[(E)-docos-1-enyl]naphthalene
CID 101307759
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103
2-[(E)-dodec-1-enyl]naphthalene
CID 101304399
ethyl (E)-8-naphthalen-2-yl-4-oxooct-7-enoate
CID 73056724
4-naphthalen-2-ylbut-3-en-1-ol
CID 54291326
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
dimethyl 2-[(Z)-3-(4-methoxyphenyl)prop-2-enyl]propanedioate
CID 102494225
1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
2-[(E)-3-chloroprop-1-enyl]naphthalene
CID 12965767
3-naphthalen-2-ylprop-2-en-1-amine
CID 76997157

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate (CID 135072454) is dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate is COC(=O)C(CCC/C=C/c1ccc2ccccc2c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate?
The InChIKey is MYSANWOEVLYBJV-XBXARRHUSA-N. The full InChI is InChI=1S/C20H22O4/c1-23-19(21)18(20(22)24-2)11-5-3-4-8-15-12-13-16-9-6-7-10-17(16)14-15/h4,6-10,12-14,18H,3,5,11H2,1-2H3/b8-4+.
What are the key properties of dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate?
dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate has a molecular weight of 326.39 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-naphthalen-2-ylpent-4-enyl]propanedioate is sourced from PubChem (CID 135072454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).