butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione

C16H26N2O3 — CID 168945503

IUPACbutane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C\C(=C(/C)OC)N1CCC(=O)NC1=O.CCCC
InChIInChI=1S/C12H16N2O3.C4H10/c1-4-5-6-10(9(2)17-3)14-8-7-11(15)13-12(14)16;1-3-4-2/h4-6H,1,7-8H2,2-3H3,(H,13,15,16);3-4H2,1-2H3/b6-5-,10-9-;
InChIKeyGDHUTFWFCXAUSJ-VBRHXNBESA-N
MW294.40 g/mol
LogP3.35
Rot. Bonds5

About butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione

butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 168945503) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Namebutane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione
PubChem CID168945503
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Namebutane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C\C(=C(/C)OC)N1CCC(=O)NC1=O.CCCC
InChIInChI=1S/C12H16N2O3.C4H10/c1-4-5-6-10(9(2)17-3)14-8-7-11(15)13-12(14)16;1-3-4-2/h4-6H,1,7-8H2,2-3H3,(H,13,15,16);3-4H2,1-2H3/b6-5-,10-9-;
InChIKeyGDHUTFWFCXAUSJ-VBRHXNBESA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione (CID 168945503) is butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione is C=C/C=C\C(=C(/C)OC)N1CCC(=O)NC1=O.CCCC.
What is the InChIKey of butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is GDHUTFWFCXAUSJ-VBRHXNBESA-N. The full InChI is InChI=1S/C12H16N2O3.C4H10/c1-4-5-6-10(9(2)17-3)14-8-7-11(15)13-12(14)16;1-3-4-2/h4-6H,1,7-8H2,2-3H3,(H,13,15,16);3-4H2,1-2H3/b6-5-,10-9-;.
What are the key properties of butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione?
butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 294.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[(2Z,4Z)-2-methoxyhepta-2,4,6-trien-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 168945503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).