dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate

C12H18O4 — CID 22986731

IUPACdimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C(C)=C/C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-8(3)9(7-2)10(11(13)15-4)12(14)16-5/h6-7,9-10H,2H2,1,3-5H3/b8-6+
InChIKeyXQWWOVQKNIIBOB-SOFGYWHQSA-N
MW226.27 g/mol
LogP1.72
Rot. Bonds5

About dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate

dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate (PubChem CID 22986731) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate
PubChem CID22986731
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate
SMILESC=CC(/C(C)=C/C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-8(3)9(7-2)10(11(13)15-4)12(14)16-5/h6-7,9-10H,2H2,1,3-5H3/b8-6+
InChIKeyXQWWOVQKNIIBOB-SOFGYWHQSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
CID 132566153
methyl 2-ethenyl-3-methylpent-4-enoate
CID 143849017
methyl (Z)-2,3-dimethylpent-3-enoate
CID 134940363
(E)-2-methoxycarbonyl-3-methylpent-3-enoic acid
CID 170336551
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
dimethyl 2-[(2S)-pent-3-en-2-yl]propanedioate
CID 71353603
methyl 2-amino-3-methylpent-4-enoate
CID 15609996
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate (CID 22986731) is dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate is C=CC(/C(C)=C/C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate?
The InChIKey is XQWWOVQKNIIBOB-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-8(3)9(7-2)10(11(13)15-4)12(14)16-5/h6-7,9-10H,2H2,1,3-5H3/b8-6+.
What are the key properties of dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate?
dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 22986731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).