(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium

C16H26O4P2 — CID 174936668

IUPAC(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
SMILESCC(C)CCO/[P+]([O-])=C1/C=CC=C/C1=[P+](/[O-])OCCC(C)C
InChIInChI=1S/C16H26O4P2/c1-13(2)9-11-19-21(17)15-7-5-6-8-16(15)22(18)20-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyOTZYYTMYXQPICZ-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.93
Rot. Bonds8

About (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium

(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium (PubChem CID 174936668) has the molecular formula C16H26O4P2 and a molecular weight of 344.33 g/mol. Its IUPAC name is (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium.

Molecular Properties

Compound Name(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
PubChem CID174936668
Molecular FormulaC16H26O4P2
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
SMILESCC(C)CCO/[P+]([O-])=C1/C=CC=C/C1=[P+](/[O-])OCCC(C)C
InChIInChI=1S/C16H26O4P2/c1-13(2)9-11-19-21(17)15-7-5-6-8-16(15)22(18)20-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyOTZYYTMYXQPICZ-UHFFFAOYSA-N
XLogP2.93
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium?
The IUPAC name of (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium (CID 174936668) is (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium.
What is the SMILES notation for (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium?
The canonical SMILES for (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium is CC(C)CCO/[P+]([O-])=C1/C=CC=C/C1=[P+](/[O-])OCCC(C)C.
What is the InChIKey of (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium?
The InChIKey is OTZYYTMYXQPICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4P2/c1-13(2)9-11-19-21(17)15-7-5-6-8-16(15)22(18)20-12-10-14(3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium?
(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium has a molecular weight of 344.33 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium is sourced from PubChem (CID 174936668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).