dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate

C16H22O5 — CID 101127965

IUPACdimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)/C(C)=C1\C=CC(OC)=CC1
InChIInChI=1S/C16H22O5/c1-10(12-6-8-13(19-3)9-7-12)11(2)14(15(17)20-4)16(18)21-5/h6,8-9,11,14H,7H2,1-5H3/b12-10+
InChIKeyNAMWFNSWVGBNNE-ZRDIBKRKSA-N
MW294.35 g/mol
LogP2.39
Rot. Bonds5

About dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate

dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate (PubChem CID 101127965) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate
PubChem CID101127965
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)/C(C)=C1\C=CC(OC)=CC1
InChIInChI=1S/C16H22O5/c1-10(12-6-8-13(19-3)9-7-12)11(2)14(15(17)20-4)16(18)21-5/h6,8-9,11,14H,7H2,1-5H3/b12-10+
InChIKeyNAMWFNSWVGBNNE-ZRDIBKRKSA-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'}

Analyze dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate with MolForge

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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
Methyl 2-(3-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-yl)acetate
CID 53348316
azanylidyneoxidanium;carbon monoxide;ethyl 2-[(1S,6S)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-3-oxobutanoate;manganese
CID 134886936
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
Ethyl 3,7,11-Trimethyl-1,6,10-dodecatriene-3-yl 2-(2-Butyl)malonate
CID 54493682
Methyl 4,6-dimethoxy-6-prop-1-en-2-ylcyclohexa-2,4-diene-1-carboxylate
CID 66681803
Tert-butyl 6-ethyl-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 66871060
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
3,6-diacetyloxy-6-[(2E,4E)-hexa-2,4-dienyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 88764091

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate (CID 101127965) is dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate is COC(=O)C(C(=O)OC)C(C)/C(C)=C1\C=CC(OC)=CC1.
What is the InChIKey of dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate?
The InChIKey is NAMWFNSWVGBNNE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(12-6-8-13(19-3)9-7-12)11(2)14(15(17)20-4)16(18)21-5/h6,8-9,11,14H,7H2,1-5H3/b12-10+.
What are the key properties of dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate?
dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-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-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate is sourced from PubChem (CID 101127965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).