3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione

C13H18O4 — CID 135159879

IUPAC3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione
SMILESC/C=C\C=C(/C)CC1CC(=O)OC(C)C(=O)O1
InChIInChI=1S/C13H18O4/c1-4-5-6-9(2)7-11-8-12(14)16-10(3)13(15)17-11/h4-6,10-11H,7-8H2,1-3H3/b5-4-,9-6+
InChIKeyURJXHZIJMVSPNN-KMOPYBJPSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds3

About 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione

3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione (PubChem CID 135159879) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione
PubChem CID135159879
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione
SMILESC/C=C\C=C(/C)CC1CC(=O)OC(C)C(=O)O1
InChIInChI=1S/C13H18O4/c1-4-5-6-9(2)7-11-8-12(14)16-10(3)13(15)17-11/h4-6,10-11H,7-8H2,1-3H3/b5-4-,9-6+
InChIKeyURJXHZIJMVSPNN-KMOPYBJPSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione?
The IUPAC name of 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione (CID 135159879) is 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione.
What is the SMILES notation for 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione?
The canonical SMILES for 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione is C/C=C\C=C(/C)CC1CC(=O)OC(C)C(=O)O1.
What is the InChIKey of 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione?
The InChIKey is URJXHZIJMVSPNN-KMOPYBJPSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-6-9(2)7-11-8-12(14)16-10(3)13(15)17-11/h4-6,10-11H,7-8H2,1-3H3/b5-4-,9-6+.
What are the key properties of 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione?
3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione has a molecular weight of 238.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione is sourced from PubChem (CID 135159879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).