[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten

C13H13O3W- — CID 18728676

IUPAC[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten
SMILES[H]/[C-]=C(/C=C\C=[W])Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C13H13O3.W/c1-5-6-9(4)7-10-11(14)12(15)13(10)16-8(2)3;/h1,4-6,8H,7H2,2-3H3;/q-1;/b6-5-;
InChIKeyCPHUFHSDTCDLAY-YSMBQZINSA-N
MW401.08 g/mol
LogP0.88
Rot. Bonds6

About [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten

[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten (PubChem CID 18728676) has the molecular formula C13H13O3W- and a molecular weight of 401.08 g/mol. Its IUPAC name is [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten.

Molecular Properties

Compound Name[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten
PubChem CID18728676
Molecular FormulaC13H13O3W-
Molecular Weight401.08 g/mol
Exact Mass401.04
IUPAC Name[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten
SMILES[H]/[C-]=C(/C=C\C=[W])Cc1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C13H13O3.W/c1-5-6-9(4)7-10-11(14)12(15)13(10)16-8(2)3;/h1,4-6,8H,7H2,2-3H3;/q-1;/b6-5-;
InChIKeyCPHUFHSDTCDLAY-YSMBQZINSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten?
The IUPAC name of [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten (CID 18728676) is [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten.
What is the SMILES notation for [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten?
The canonical SMILES for [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten is [H]/[C-]=C(/C=C\C=[W])Cc1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten?
The InChIKey is CPHUFHSDTCDLAY-YSMBQZINSA-N. The full InChI is InChI=1S/C13H13O3.W/c1-5-6-9(4)7-10-11(14)12(15)13(10)16-8(2)3;/h1,4-6,8H,7H2,2-3H3;/q-1;/b6-5-;.
What are the key properties of [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten?
[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten has a molecular weight of 401.08 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten is sourced from PubChem (CID 18728676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).