[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten

C14H13O3W- — CID 18728678

IUPAC[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten
SMILES[H]/[C-]=C(/C=C\C=[W])\C=C\c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C14H13O3.W/c1-5-6-10(4)7-8-11-12(15)13(16)14(11)17-9(2)3;/h1,4-9H,2-3H3;/q-1;/b6-5-,8-7+;
InChIKeyCQRPTAIYSNLACS-DUZKJZLISA-N
MW413.10 g/mol
LogP1.35
Rot. Bonds6

About [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten

[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten (PubChem CID 18728678) has the molecular formula C14H13O3W- and a molecular weight of 413.10 g/mol. Its IUPAC name is [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten.

Molecular Properties

Compound Name[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten
PubChem CID18728678
Molecular FormulaC14H13O3W-
Molecular Weight413.10 g/mol
Exact Mass413.04
IUPAC Name[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten
SMILES[H]/[C-]=C(/C=C\C=[W])\C=C\c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C14H13O3.W/c1-5-6-10(4)7-8-11-12(15)13(16)14(11)17-9(2)3;/h1,4-9H,2-3H3;/q-1;/b6-5-,8-7+;
InChIKeyCQRPTAIYSNLACS-DUZKJZLISA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.10
LogP ≤ 51.35
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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Related Compounds

4-Methoxytoluchinon
CID 129628682
3-Cyclobutene-1,2-dione, 3-ethenyl-4-methoxy-
CID 10796800
3,8-Dihydro-2-methylchromone
CID 129830590
3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 134977798
3-Ethenyl-4-ethoxycyclobut-3-ene-1,2-dione
CID 15185750
[(2Z)-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)penta-2,4-dienylidene]tungsten
CID 18728674
[(2Z)-4-[(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)methyl]penta-2,4-dienylidene]tungsten
CID 18728676
3-Butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 19064057
3-Butoxy-4-(pyran-4-ylidenemethyl)cyclobut-3-ene-1,2-dione
CID 88328229
5-[(Z)-prop-1-enyl]-6-propyl-4H-pyran-3-one
CID 89661890
3-Butoxy-4-ethenylcyclobut-3-ene-1,2-dione
CID 89960785
3-Ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 101036814

Frequently Asked Questions

What is the IUPAC name of [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten?
The IUPAC name of [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten (CID 18728678) is [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten.
What is the SMILES notation for [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten?
The canonical SMILES for [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten is [H]/[C-]=C(/C=C\C=[W])\C=C\c1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten?
The InChIKey is CQRPTAIYSNLACS-DUZKJZLISA-N. The full InChI is InChI=1S/C14H13O3.W/c1-5-6-10(4)7-8-11-12(15)13(16)14(11)17-9(2)3;/h1,4-9H,2-3H3;/q-1;/b6-5-,8-7+;.
What are the key properties of [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten?
[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten has a molecular weight of 413.10 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten is sourced from PubChem (CID 18728678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).