methyl hepta-4,6-dienoate

C8H12O2 — CID 53405107

IUPACmethyl hepta-4,6-dienoate
SMILESC=CC=CCCC(=O)OC
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H,1,6-7H2,2H3
InChIKeyYUJHFGTXVYEJQC-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About methyl hepta-4,6-dienoate

methyl hepta-4,6-dienoate (PubChem CID 53405107) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl hepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl hepta-4,6-dienoate
PubChem CID53405107
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl hepta-4,6-dienoate
SMILESC=CC=CCCC(=O)OC
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H,1,6-7H2,2H3
InChIKeyYUJHFGTXVYEJQC-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-oct-4-enedioate
CID 15585051
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
methyl (4E)-octa-4,7-dienoate
CID 10986465
methyl (4Z,6E)-7-chloroocta-4,6-dienoate
CID 131856006
methyl (Z)-oct-4-enoate
CID 5352774
methyl 4-oxoocta-5,7-dienoate
CID 57042695
undeca-8,10-diene-3,5-dione
CID 175508843
methyl (4E,9E,11E,13Z)-15-hydroxypentadeca-4,9,11,13-tetraenoate
CID 15484485
methyl (4Z)-3-methylidenehepta-4,6-dienoate
CID 143290496
methyl (2E,11E)-7-oxotetradeca-2,11,13-trienoate
CID 10868711
methyl 2-[methyl-[(2Z)-penta-2,4-dienyl]amino]acetate
CID 134927445
methyl (E)-7-oxohept-5-enoate
CID 10920751

Frequently Asked Questions

What is the IUPAC name of methyl hepta-4,6-dienoate?
The IUPAC name of methyl hepta-4,6-dienoate (CID 53405107) is methyl hepta-4,6-dienoate.
What is the SMILES notation for methyl hepta-4,6-dienoate?
The canonical SMILES for methyl hepta-4,6-dienoate is C=CC=CCCC(=O)OC.
What is the InChIKey of methyl hepta-4,6-dienoate?
The InChIKey is YUJHFGTXVYEJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H,1,6-7H2,2H3.
What are the key properties of methyl hepta-4,6-dienoate?
methyl hepta-4,6-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hepta-4,6-dienoate is sourced from PubChem (CID 53405107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).