methyl (2E)-4-ethylhepta-2,6-dienoate

C10H16O2 — CID 12681348

IUPACmethyl (2E)-4-ethylhepta-2,6-dienoate
SMILESC=CCC(/C=C/C(=O)OC)CC
InChIInChI=1S/C10H16O2/c1-4-6-9(5-2)7-8-10(11)12-3/h4,7-9H,1,5-6H2,2-3H3/b8-7+
InChIKeyCYYZSEYOCFQDDH-BQYQJAHWSA-N
MW168.24 g/mol
LogP2.32
Rot. Bonds5

About methyl (2E)-4-ethylhepta-2,6-dienoate

methyl (2E)-4-ethylhepta-2,6-dienoate (PubChem CID 12681348) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl (2E)-4-ethylhepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4-ethylhepta-2,6-dienoate
PubChem CID12681348
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl (2E)-4-ethylhepta-2,6-dienoate
SMILESC=CCC(/C=C/C(=O)OC)CC
InChIInChI=1S/C10H16O2/c1-4-6-9(5-2)7-8-10(11)12-3/h4,7-9H,1,5-6H2,2-3H3/b8-7+
InChIKeyCYYZSEYOCFQDDH-BQYQJAHWSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.32
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

ethyl 4-(2-fluoroethyl)hepta-2,6-dienoate
CID 91133154
methyl (E)-4-hexyldec-2-enoate
CID 129015528
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
4-ethyl-7-methylnona-1,5-diene
CID 123181426
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
bis(methyl prop-2-enoate);propane
CID 160610529
N-(1-acetamidobut-3-enyl)acetamide
CID 88635946
methyl 4-bromopent-2-enoate
CID 54128087
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4-ethylhepta-2,6-dienoate?
The IUPAC name of methyl (2E)-4-ethylhepta-2,6-dienoate (CID 12681348) is methyl (2E)-4-ethylhepta-2,6-dienoate.
What is the SMILES notation for methyl (2E)-4-ethylhepta-2,6-dienoate?
The canonical SMILES for methyl (2E)-4-ethylhepta-2,6-dienoate is C=CCC(/C=C/C(=O)OC)CC.
What is the InChIKey of methyl (2E)-4-ethylhepta-2,6-dienoate?
The InChIKey is CYYZSEYOCFQDDH-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-9(5-2)7-8-10(11)12-3/h4,7-9H,1,5-6H2,2-3H3/b8-7+.
What are the key properties of methyl (2E)-4-ethylhepta-2,6-dienoate?
methyl (2E)-4-ethylhepta-2,6-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-ethylhepta-2,6-dienoate is sourced from PubChem (CID 12681348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).