methyl (4E)-octa-4,7-dienoate

C9H14O2 — CID 10986465

IUPACmethyl (4E)-octa-4,7-dienoate
SMILESC=CC/C=C/CCC(=O)OC
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+
InChIKeyWUNJOFRDOLDAOY-AATRIKPKSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds5

About methyl (4E)-octa-4,7-dienoate

methyl (4E)-octa-4,7-dienoate (PubChem CID 10986465) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl (4E)-octa-4,7-dienoate.

Molecular Properties

Compound Namemethyl (4E)-octa-4,7-dienoate
PubChem CID10986465
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl (4E)-octa-4,7-dienoate
SMILESC=CC/C=C/CCC(=O)OC
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+
InChIKeyWUNJOFRDOLDAOY-AATRIKPKSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
methyl hepta-4,6-dienoate
CID 53405107
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
methyl (Z)-oct-4-enoate
CID 5352774
methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
methyl (5E)-undeca-5,10-dienoate
CID 102118350
dimethyl octadec-9-enedioate;methyl dec-9-enoate
CID 159471002
methyl (Z)-oct-4-en-7-ynoate
CID 162411780
methyl 4-methylocta-4,7-dienoate
CID 54283285
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-octa-4,7-dienoate?
The IUPAC name of methyl (4E)-octa-4,7-dienoate (CID 10986465) is methyl (4E)-octa-4,7-dienoate.
What is the SMILES notation for methyl (4E)-octa-4,7-dienoate?
The canonical SMILES for methyl (4E)-octa-4,7-dienoate is C=CC/C=C/CCC(=O)OC.
What is the InChIKey of methyl (4E)-octa-4,7-dienoate?
The InChIKey is WUNJOFRDOLDAOY-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+.
What are the key properties of methyl (4E)-octa-4,7-dienoate?
methyl (4E)-octa-4,7-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-octa-4,7-dienoate is sourced from PubChem (CID 10986465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).