dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate

C15H20O5 — CID 177482938

IUPACdimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate
SMILESCOC(=O)C(C/C(C)=C1\C=CC(OC)=CC1)C(=O)OC
InChIInChI=1S/C15H20O5/c1-10(11-5-7-12(18-2)8-6-11)9-13(14(16)19-3)15(17)20-4/h5,7-8,13H,6,9H2,1-4H3/b11-10+
InChIKeyYKPHNQRUZSUUMD-ZHACJKMWSA-N
MW280.32 g/mol
LogP2.15
Rot. Bonds5

About dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate

dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate (PubChem CID 177482938) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate
PubChem CID177482938
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate
SMILESCOC(=O)C(C/C(C)=C1\C=CC(OC)=CC1)C(=O)OC
InChIInChI=1S/C15H20O5/c1-10(11-5-7-12(18-2)8-6-11)9-13(14(16)19-3)15(17)20-4/h5,7-8,13H,6,9H2,1-4H3/b11-10+
InChIKeyYKPHNQRUZSUUMD-ZHACJKMWSA-N
XLogP2.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
CID 10522912
dimethyl 2-[(1S)-4-methylcyclohexa-2,4-dien-1-yl]propanedioate
CID 10632900
dimethyl 2-[(2E)-2-methylpenta-2,4-dienyl]propanedioate
CID 101941904
Dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
CID 102384885
2,4-Dimethoxy-2-hydroxy-3-methyl-benzoic acid
CID 132427489
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886937
Dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
CID 135061887
dimethyl 2-[(E)-3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
CID 11064968
Methyl 2,4-dimethoxycyclohexa-2,4-diene-1-carboxylate
CID 12835111
dimethyl 2-[3-(3,4-dihydro-2H-pyran-6-yl)prop-2-enyl]propanedioate
CID 54008459
dimethyl 2-[4-(3,6-dihydro-2H-pyran-2-yl)but-3-enyl]propanedioate
CID 54116309
(E)-Methyl 6-(4-hydroxy-2-oxo-3-propionyl-2-H-pyran-6-yl)hept-2-enoate
CID 54685512

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate?
The IUPAC name of dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate (CID 177482938) is dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate is COC(=O)C(C/C(C)=C1\C=CC(OC)=CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate?
The InChIKey is YKPHNQRUZSUUMD-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H20O5/c1-10(11-5-7-12(18-2)8-6-11)9-13(14(16)19-3)15(17)20-4/h5,7-8,13H,6,9H2,1-4H3/b11-10+.
What are the key properties of dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate?
dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate has a molecular weight of 280.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate is sourced from PubChem (CID 177482938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).