dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate

C16H22O5 — CID 101127970

IUPACdimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate
SMILESC/C=C(\C)C1(C(C(=O)OC)C(=O)OC)C=CC(OC)=CC1
InChIInChI=1S/C16H22O5/c1-6-11(2)16(9-7-12(19-3)8-10-16)13(14(17)20-4)15(18)21-5/h6-9,13H,10H2,1-5H3/b11-6+
InChIKeyQORYIQQBUYFIRS-IZZDOVSWSA-N
MW294.35 g/mol
LogP2.39
Rot. Bonds5

About dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate

dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate (PubChem CID 101127970) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate
PubChem CID101127970
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate
SMILESC/C=C(\C)C1(C(C(=O)OC)C(=O)OC)C=CC(OC)=CC1
InChIInChI=1S/C16H22O5/c1-6-11(2)16(9-7-12(19-3)8-10-16)13(14(17)20-4)15(18)21-5/h6-9,13H,10H2,1-5H3/b11-6+
InChIKeyQORYIQQBUYFIRS-IZZDOVSWSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate with MolForge

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Related Compounds

Methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
CID 53348316
ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate
CID 134886937
methyl (7R)-7-tert-butyl-5-[(E)-3,3-dimethylbut-1-enyl]-2-methoxycyclohepta-1,5-diene-1-carboxylate
CID 134952858
Dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
CID 135061887
Dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 10891122
Dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3,4-dimethylpenta-1,2-dienyl)propanedioate
CID 10892048
Dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(4-methylpenta-2,3-dienyl)propanedioate
CID 11077134
Dimethyl 2-cyclohexa-2,4-dien-1-yl-2-(3-methylpenta-1,2-dienyl)propanedioate
CID 11822394
Methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 66681803
Methyl 4,6-dimethoxy-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 69051812
[(1E)-buta-1,3-dienyl] acetate;butyl 2-acetyloxycyclohex-3-ene-1-carboxylate
CID 87957533
5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one
CID 130354377

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate (CID 101127970) is dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate is C/C=C(\C)C1(C(C(=O)OC)C(=O)OC)C=CC(OC)=CC1.
What is the InChIKey of dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate?
The InChIKey is QORYIQQBUYFIRS-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H22O5/c1-6-11(2)16(9-7-12(19-3)8-10-16)13(14(17)20-4)15(18)21-5/h6-9,13H,10H2,1-5H3/b11-6+.
What are the key properties of dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate?
dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate has a molecular weight of 294.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate is sourced from PubChem (CID 101127970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).