methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate

C10H14O3 — CID 24881626

IUPACmethyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C\[C@H](C)C=O
InChIInChI=1S/C10H14O3/c1-8(7-11)5-4-6-9(2)10(12)13-3/h4-8H,1-3H3/b5-4-,9-6+/t8-/m0/s1
InChIKeyMSZUQXLZROGQIG-ULXDZSJSSA-N
MW182.22 g/mol
LogP1.50
Rot. Bonds4

About methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate

methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate (PubChem CID 24881626) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate
PubChem CID24881626
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C\[C@H](C)C=O
InChIInChI=1S/C10H14O3/c1-8(7-11)5-4-6-9(2)10(12)13-3/h4-8H,1-3H3/b5-4-,9-6+/t8-/m0/s1
InChIKeyMSZUQXLZROGQIG-ULXDZSJSSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate (CID 24881626) is methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate is COC(=O)/C(C)=C/C=C\[C@H](C)C=O.
What is the InChIKey of methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate?
The InChIKey is MSZUQXLZROGQIG-ULXDZSJSSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(7-11)5-4-6-9(2)10(12)13-3/h4-8H,1-3H3/b5-4-,9-6+/t8-/m0/s1.
What are the key properties of methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate?
methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate has a molecular weight of 182.22 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6S)-2,6-dimethyl-7-oxohepta-2,4-dienoate is sourced from PubChem (CID 24881626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).