dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate

C20H26O5 — CID 101128128

IUPACdimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate
SMILESC=C/C(=C\CC(C)(C(=O)OC)C(=O)OC)C(Cc1ccccc1)OC
InChIInChI=1S/C20H26O5/c1-6-16(17(23-3)14-15-10-8-7-9-11-15)12-13-20(2,18(21)24-4)19(22)25-5/h6-12,17H,1,13-14H2,2-5H3/b16-12+
InChIKeyKATQVUUZWCSIMT-FOWTUZBSSA-N
MW346.42 g/mol
LogP3.10
Rot. Bonds9

About dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate

dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate (PubChem CID 101128128) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate
PubChem CID101128128
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namedimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate
SMILESC=C/C(=C\CC(C)(C(=O)OC)C(=O)OC)C(Cc1ccccc1)OC
InChIInChI=1S/C20H26O5/c1-6-16(17(23-3)14-15-10-8-7-9-11-15)12-13-20(2,18(21)24-4)19(22)25-5/h6-12,17H,1,13-14H2,2-5H3/b16-12+
InChIKeyKATQVUUZWCSIMT-FOWTUZBSSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate
CID 171750511
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
2-methoxy-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 102395814
methyl 2-methyl-2-(1-phenylethyl)but-3-enoate
CID 174886217
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate?
The IUPAC name of dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate (CID 101128128) is dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate is C=C/C(=C\CC(C)(C(=O)OC)C(=O)OC)C(Cc1ccccc1)OC.
What is the InChIKey of dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate?
The InChIKey is KATQVUUZWCSIMT-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-16(17(23-3)14-15-10-8-7-9-11-15)12-13-20(2,18(21)24-4)19(22)25-5/h6-12,17H,1,13-14H2,2-5H3/b16-12+.
What are the key properties of dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate?
dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate has a molecular weight of 346.42 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E)-3-(1-methoxy-2-phenylethyl)penta-2,4-dienyl]-2-methylpropanedioate is sourced from PubChem (CID 101128128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).