trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate

C12H18O6 — CID 132566153

IUPACtrimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
SMILESC=CC(C(=O)OC)[C@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-6-8(10(13)16-3)7(2)9(11(14)17-4)12(15)18-5/h6-9H,1H2,2-5H3/t7-,8?/m0/s1
InChIKeyNZZDGLLPNGKGNV-JAMMHHFISA-N
MW258.27 g/mol
LogP0.56
Rot. Bonds6

About trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate

trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate (PubChem CID 132566153) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
PubChem CID132566153
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate
SMILESC=CC(C(=O)OC)[C@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-6-8(10(13)16-3)7(2)9(11(14)17-4)12(15)18-5/h6-9H,1H2,2-5H3/t7-,8?/m0/s1
InChIKeyNZZDGLLPNGKGNV-JAMMHHFISA-N
XLogP0.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethenyl-3-methylpent-4-enoate
CID 143849017
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
dimethyl 2-[(4E)-4-methylhexa-1,4-dien-3-yl]propanedioate
CID 22986731
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
methyl 3-hydroxy-2-methylpent-4-enoate
CID 15936058
methyl 2-amino-3-methylpent-4-enoate
CID 15609996
dimethyl 2-[(E)-3,7,7-trimethyl-4-oxooct-5-en-2-yl]propanedioate
CID 15706690
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
CID 11543326
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
CID 101333550

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate (CID 132566153) is trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate is C=CC(C(=O)OC)[C@H](C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate?
The InChIKey is NZZDGLLPNGKGNV-JAMMHHFISA-N. The full InChI is InChI=1S/C12H18O6/c1-6-8(10(13)16-3)7(2)9(11(14)17-4)12(15)18-5/h6-9H,1H2,2-5H3/t7-,8?/m0/s1.
What are the key properties of trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate?
trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S)-2-methylpent-4-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 132566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).