dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate

C20H24O4 — CID 132537123

IUPACdimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C(/C=C/CCc1ccccc1)=C(C)C
InChIInChI=1S/C20H24O4/c1-15(2)17(18(20(22)24-4)14-19(21)23-3)13-9-8-12-16-10-6-5-7-11-16/h5-7,9-11,13-14H,8,12H2,1-4H3/b13-9+,18-14-
InChIKeyQGHKZRAIZIFPHC-USCCXAIRSA-N
MW328.41 g/mol
LogP3.78
Rot. Bonds7

About dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate

dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate (PubChem CID 132537123) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
PubChem CID132537123
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namedimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C(/C=C/CCc1ccccc1)=C(C)C
InChIInChI=1S/C20H24O4/c1-15(2)17(18(20(22)24-4)14-19(21)23-3)13-9-8-12-16-10-6-5-7-11-16/h5-7,9-11,13-14H,8,12H2,1-4H3/b13-9+,18-14-
InChIKeyQGHKZRAIZIFPHC-USCCXAIRSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.78
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'}

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Related Compounds

ditert-butyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate
CID 132537121
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
(E)-N-methyl-5-phenylpent-2-enamide
CID 11321418
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884
methyl (Z)-3-methoxy-5-phenylpent-2-enoate
CID 101474318
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
CID 100934564
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
methyl 8-phenyloct-5-enoate
CID 54063432
methyl 3-ethyl-5-phenylpent-2-enoate
CID 71347838
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate (CID 132537123) is dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)C(/C=C/CCc1ccccc1)=C(C)C.
What is the InChIKey of dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
The InChIKey is QGHKZRAIZIFPHC-USCCXAIRSA-N. The full InChI is InChI=1S/C20H24O4/c1-15(2)17(18(20(22)24-4)14-19(21)23-3)13-9-8-12-16-10-6-5-7-11-16/h5-7,9-11,13-14H,8,12H2,1-4H3/b13-9+,18-14-.
What are the key properties of dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate?
dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate has a molecular weight of 328.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(4E)-2-methyl-7-phenylhepta-2,4-dien-3-yl]but-2-enedioate is sourced from PubChem (CID 132537123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).