dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate

C13H20O4 — CID 11728609

IUPACdimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
SMILESC=C(C)/C=C\C(C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9(2)7-8-10(3)13(4,11(14)16-5)12(15)17-6/h7-8,10H,1H2,2-6H3/b8-7-
InChIKeyQCRBUAWMVKILBE-FPLPWBNLSA-N
MW240.30 g/mol
LogP2.11
Rot. Bonds5

About dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate

dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate (PubChem CID 11728609) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
PubChem CID11728609
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
SMILESC=C(C)/C=C\C(C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-9(2)7-8-10(3)13(4,11(14)16-5)12(15)17-6/h7-8,10H,1H2,2-6H3/b8-7-
InChIKeyQCRBUAWMVKILBE-FPLPWBNLSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
(3E,5S,6R,7E)-2,5,6,9-tetramethyldeca-1,3,7,9-tetraene
CID 11106169
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
carbon monoxide;dimethyl 2-[(1E)-3-methylbuta-1,3-dienyl]propanedioate;iron
CID 10925775
dimethyl 2-[(E,1S)-1-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101109046
2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
CID 4292399
methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate
CID 15491388
dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate
CID 10977612
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
dimethyl 2-acetyloxy-2-methylpropanedioate
CID 87273644
(3Z)-2,5-dimethylocta-1,3,6-triene
CID 144587604
methyl (3R,4E)-3-hydroxy-6-iodo-2,2,4-trimethylhepta-4,6-dienoate
CID 71480975

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate (CID 11728609) is dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate is C=C(C)/C=C\C(C)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate?
The InChIKey is QCRBUAWMVKILBE-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)7-8-10(3)13(4,11(14)16-5)12(15)17-6/h7-8,10H,1H2,2-6H3/b8-7-.
What are the key properties of dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate?
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate is sourced from PubChem (CID 11728609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).