methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate

C11H18O2 — CID 177392649

IUPACmethyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
SMILESCOC(=O)/C=C/C(C)C(C)=C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)10(4)9(3)6-7-11(12)13-5/h6-7,9H,1-5H3/b7-6+
InChIKeyQTZSLMFTVMJPKF-VOTSOKGWSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds3

About methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate

methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate (PubChem CID 177392649) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
PubChem CID177392649
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
SMILESCOC(=O)/C=C/C(C)C(C)=C(C)C
InChIInChI=1S/C11H18O2/c1-8(2)10(4)9(3)6-7-11(12)13-5/h6-7,9H,1-5H3/b7-6+
InChIKeyQTZSLMFTVMJPKF-VOTSOKGWSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
CID 71358367
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
CID 5325248
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate?
The IUPAC name of methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate (CID 177392649) is methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate.
What is the SMILES notation for methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate?
The canonical SMILES for methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate is COC(=O)/C=C/C(C)C(C)=C(C)C.
What is the InChIKey of methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate?
The InChIKey is QTZSLMFTVMJPKF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)10(4)9(3)6-7-11(12)13-5/h6-7,9H,1-5H3/b7-6+.
What are the key properties of methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate?
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate is sourced from PubChem (CID 177392649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).