ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate

C10H12O2 — CID 11816044

IUPACethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
SMILESC#C/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C10H12O2/c1-4-6-7-8-9(3)10(11)12-5-2/h1,6-8H,5H2,2-3H3/b7-6+,9-8+
InChIKeyNTRXYXMASHRCCP-BLHCBFLLSA-N
MW164.20 g/mol
LogP1.69
Rot. Bonds3

About ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate

ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate (PubChem CID 11816044) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
PubChem CID11816044
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Nameethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate
SMILESC#C/C=C/C=C(\C)C(=O)OCC
InChIInChI=1S/C10H12O2/c1-4-6-7-8-9(3)10(11)12-5-2/h1,6-8H,5H2,2-3H3/b7-6+,9-8+
InChIKeyNTRXYXMASHRCCP-BLHCBFLLSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
diethyl (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioate
CID 11717423
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
carbon dioxide;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate
CID 158426875
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926
ethyl (2E,4E)-6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
CID 15215965

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate?
The IUPAC name of ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate (CID 11816044) is ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate.
What is the SMILES notation for ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate?
The canonical SMILES for ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate is C#C/C=C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate?
The InChIKey is NTRXYXMASHRCCP-BLHCBFLLSA-N. The full InChI is InChI=1S/C10H12O2/c1-4-6-7-8-9(3)10(11)12-5-2/h1,6-8H,5H2,2-3H3/b7-6+,9-8+.
What are the key properties of ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate?
ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate has a molecular weight of 164.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-methylhepta-2,4-dien-6-ynoate is sourced from PubChem (CID 11816044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).