[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid

C19H27O5P — CID 173180433

IUPAC[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid
SMILESCC(C(=O)C=Cc1cc(C(C)(C)C)c(O)c2c1CCCC2)P(=O)(O)O
InChIInChI=1S/C19H27O5P/c1-12(25(22,23)24)17(20)10-9-13-11-16(19(2,3)4)18(21)15-8-6-5-7-14(13)15/h9-12,21H,5-8H2,1-4H3,(H2,22,23,24)
InChIKeyLEERCONIPOHAAU-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.72
Rot. Bonds4

About [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid

[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid (PubChem CID 173180433) has the molecular formula C19H27O5P and a molecular weight of 366.39 g/mol. Its IUPAC name is [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid
PubChem CID173180433
Molecular FormulaC19H27O5P
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid
SMILESCC(C(=O)C=Cc1cc(C(C)(C)C)c(O)c2c1CCCC2)P(=O)(O)O
InChIInChI=1S/C19H27O5P/c1-12(25(22,23)24)17(20)10-9-13-11-16(19(2,3)4)18(21)15-8-6-5-7-14(13)15/h9-12,21H,5-8H2,1-4H3,(H2,22,23,24)
InChIKeyLEERCONIPOHAAU-UHFFFAOYSA-N
XLogP3.72
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid?
The IUPAC name of [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid (CID 173180433) is [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid.
What is the SMILES notation for [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid?
The canonical SMILES for [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid is CC(C(=O)C=Cc1cc(C(C)(C)C)c(O)c2c1CCCC2)P(=O)(O)O.
What is the InChIKey of [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid?
The InChIKey is LEERCONIPOHAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O5P/c1-12(25(22,23)24)17(20)10-9-13-11-16(19(2,3)4)18(21)15-8-6-5-7-14(13)15/h9-12,21H,5-8H2,1-4H3,(H2,22,23,24).
What are the key properties of [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid?
[5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid has a molecular weight of 366.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-tert-butyl-4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-oxopent-4-en-2-yl]phosphonic acid is sourced from PubChem (CID 173180433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).