dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate

C18H20O4 — CID 100934564

IUPACdimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)\C(C)=C(C)\C=C/c1ccccc1
InChIInChI=1S/C18H20O4/c1-13(10-11-15-8-6-5-7-9-15)14(2)16(18(20)22-4)12-17(19)21-3/h5-12H,1-4H3/b11-10-,14-13+,16-12+
InChIKeyJIPHJNPHCIYBSR-ZGTYXHIESA-N
MW300.35 g/mol
LogP3.31
Rot. Bonds5

About dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate

dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate (PubChem CID 100934564) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
PubChem CID100934564
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namedimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(C(=O)OC)\C(C)=C(C)\C=C/c1ccccc1
InChIInChI=1S/C18H20O4/c1-13(10-11-15-8-6-5-7-9-15)14(2)16(18(20)22-4)12-17(19)21-3/h5-12H,1-4H3/b11-10-,14-13+,16-12+
InChIKeyJIPHJNPHCIYBSR-ZGTYXHIESA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate with MolForge

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Related Compounds

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
CID 10912235
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
acetyl 3-phenylprop-2-enoate
CID 57206996
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate (CID 100934564) is dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate is COC(=O)/C=C(C(=O)OC)\C(C)=C(C)\C=C/c1ccccc1.
What is the InChIKey of dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate?
The InChIKey is JIPHJNPHCIYBSR-ZGTYXHIESA-N. The full InChI is InChI=1S/C18H20O4/c1-13(10-11-15-8-6-5-7-9-15)14(2)16(18(20)22-4)12-17(19)21-3/h5-12H,1-4H3/b11-10-,14-13+,16-12+.
What are the key properties of dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate?
dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate has a molecular weight of 300.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate is sourced from PubChem (CID 100934564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).