[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate

C11H13O4P — CID 89028733

IUPAC[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
SMILESC=C/C(OP(=O)(O)O)=c1/cccc/c1=C/C
InChIInChI=1S/C11H13O4P/c1-3-9-7-5-6-8-10(9)11(4-2)15-16(12,13)14/h3-8H,2H2,1H3,(H2,12,13,14)/b9-3-,11-10+
InChIKeyRNXHLHCMAVLHOB-NQBLEFRXSA-N
MW240.19 g/mol
LogP0.89
Rot. Bonds3

About [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate

[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate (PubChem CID 89028733) has the molecular formula C11H13O4P and a molecular weight of 240.19 g/mol. Its IUPAC name is [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
PubChem CID89028733
Molecular FormulaC11H13O4P
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Name[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate
SMILESC=C/C(OP(=O)(O)O)=c1/cccc/c1=C/C
InChIInChI=1S/C11H13O4P/c1-3-9-7-5-6-8-10(9)11(4-2)15-16(12,13)14/h3-8H,2H2,1H3,(H2,12,13,14)/b9-3-,11-10+
InChIKeyRNXHLHCMAVLHOB-NQBLEFRXSA-N
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate?
The IUPAC name of [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate (CID 89028733) is [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate.
What is the SMILES notation for [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate?
The canonical SMILES for [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate is C=C/C(OP(=O)(O)O)=c1/cccc/c1=C/C.
What is the InChIKey of [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate?
The InChIKey is RNXHLHCMAVLHOB-NQBLEFRXSA-N. The full InChI is InChI=1S/C11H13O4P/c1-3-9-7-5-6-8-10(9)11(4-2)15-16(12,13)14/h3-8H,2H2,1H3,(H2,12,13,14)/b9-3-,11-10+.
What are the key properties of [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate?
[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate has a molecular weight of 240.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]prop-2-enyl] dihydrogen phosphate is sourced from PubChem (CID 89028733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).