[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate

C11H18O2 — CID 134205666

IUPAC[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate
SMILESCCC/C=C/C=C/OC(=O)C(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-10H,4-5H2,1-3H3/b7-6+,9-8+
InChIKeyAUUSTLDQRREWEJ-BLHCBFLLSA-N
MW182.26 g/mol
LogP3.06
Rot. Bonds5

About [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate

[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate (PubChem CID 134205666) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate
PubChem CID134205666
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate
SMILESCCC/C=C/C=C/OC(=O)C(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-10H,4-5H2,1-3H3/b7-6+,9-8+
InChIKeyAUUSTLDQRREWEJ-BLHCBFLLSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

octa-1,3-dienyl acetate
CID 54107935
(3E)-nona-3,5-dien-2-one
CID 131243861
[(4Z,7Z,10Z,13Z,16Z)-icosa-4,7,10,13,16-pentaenyl] 2-methylpropanoate
CID 58579282
[(2E,4E)-octa-2,4-dienoyl] (2E,4E)-octa-2,4-dienoate
CID 51357065
(4E,6E)-2-methyldeca-4,6-diene
CID 102247745
(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid
CID 87949765
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
2-methyl-N-pent-1-enylpropanamide
CID 123152081
2-methylpropyl (E)-non-5-enoate
CID 58356868
[(Z)-oct-4-enyl] 3-methylbutanoate
CID 5352818
methyl deca-2,4,6-trienoate
CID 57131946

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate?
The IUPAC name of [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate (CID 134205666) is [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate.
What is the SMILES notation for [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate?
The canonical SMILES for [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate is CCC/C=C/C=C/OC(=O)C(C)C.
What is the InChIKey of [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate?
The InChIKey is AUUSTLDQRREWEJ-BLHCBFLLSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h6-10H,4-5H2,1-3H3/b7-6+,9-8+.
What are the key properties of [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate?
[(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate has a molecular weight of 182.26 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-hepta-1,3-dienyl] 2-methylpropanoate is sourced from PubChem (CID 134205666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).