butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium

C19H36O4P+ — CID 67826737

IUPACbutane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium
SMILESCC(C)(C)C1=CC(CO[P+](=O)O)C=CC1(O)C(C)(C)C.CCCC
InChIInChI=1S/C15H25O4P.C4H10/c1-13(2,3)12-9-11(10-19-20(17)18)7-8-15(12,16)14(4,5)6;1-3-4-2/h7-9,11,16H,10H2,1-6H3;3-4H2,1-2H3/p+1
InChIKeySPEDSBMNJLDGMI-UHFFFAOYSA-O
MW359.47 g/mol
LogP5.39
Rot. Bonds4

About butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium

butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium (PubChem CID 67826737) has the molecular formula C19H36O4P+ and a molecular weight of 359.47 g/mol. Its IUPAC name is butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Namebutane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium
PubChem CID67826737
Molecular FormulaC19H36O4P+
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Namebutane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium
SMILESCC(C)(C)C1=CC(CO[P+](=O)O)C=CC1(O)C(C)(C)C.CCCC
InChIInChI=1S/C15H25O4P.C4H10/c1-13(2,3)12-9-11(10-19-20(17)18)7-8-15(12,16)14(4,5)6;1-3-4-2/h7-9,11,16H,10H2,1-6H3;3-4H2,1-2H3/p+1
InChIKeySPEDSBMNJLDGMI-UHFFFAOYSA-O
XLogP5.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium?
The IUPAC name of butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium (CID 67826737) is butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium.
What is the SMILES notation for butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium?
The canonical SMILES for butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium is CC(C)(C)C1=CC(CO[P+](=O)O)C=CC1(O)C(C)(C)C.CCCC.
What is the InChIKey of butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium?
The InChIKey is SPEDSBMNJLDGMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25O4P.C4H10/c1-13(2,3)12-9-11(10-19-20(17)18)7-8-15(12,16)14(4,5)6;1-3-4-2/h7-9,11,16H,10H2,1-6H3;3-4H2,1-2H3/p+1.
What are the key properties of butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium?
butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium has a molecular weight of 359.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(3,4-ditert-butyl-4-hydroxycyclohexa-2,5-dien-1-yl)methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 67826737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).