(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid

C17H31O5P — CID 141022268

IUPAC(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC1=CC(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H31O5P/c1-8-22-23(20,21)11-12-9-13(15(2,3)4)17(18,19)14(10-12)16(5,6)7/h9-10,13,18-19H,8,11H2,1-7H3,(H,20,21)
InChIKeyIHEALCHELHQLAL-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.46
Rot. Bonds4

About (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid

(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid (PubChem CID 141022268) has the molecular formula C17H31O5P and a molecular weight of 346.40 g/mol. Its IUPAC name is (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
PubChem CID141022268
Molecular FormulaC17H31O5P
Molecular Weight346.40 g/mol
Exact Mass346.19
IUPAC Name(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC1=CC(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H31O5P/c1-8-22-23(20,21)11-12-9-13(15(2,3)4)17(18,19)14(10-12)16(5,6)7/h9-10,13,18-19H,8,11H2,1-7H3,(H,20,21)
InChIKeyIHEALCHELHQLAL-UHFFFAOYSA-N
XLogP3.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid?
The IUPAC name of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid (CID 141022268) is (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid.
What is the SMILES notation for (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid?
The canonical SMILES for (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid is CCOP(=O)(O)CC1=CC(C(C)(C)C)C(O)(O)C(C(C)(C)C)=C1.
What is the InChIKey of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid?
The InChIKey is IHEALCHELHQLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O5P/c1-8-22-23(20,21)11-12-9-13(15(2,3)4)17(18,19)14(10-12)16(5,6)7/h9-10,13,18-19H,8,11H2,1-7H3,(H,20,21).
What are the key properties of (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid?
(3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid has a molecular weight of 346.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid is sourced from PubChem (CID 141022268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).