(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid

C15H29O4P — CID 118579747

IUPAC(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid
SMILESCC(C)(C)C1=CC(CP(=O)(O)O)CC(C(C)(C)C)C1O
InChIInChI=1S/C15H29O4P/c1-14(2,3)11-7-10(9-20(17,18)19)8-12(13(11)16)15(4,5)6/h7,10,12-13,16H,8-9H2,1-6H3,(H2,17,18,19)
InChIKeyGUDLQEBGYSCTRC-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.18
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid

(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid (PubChem CID 118579747) has the molecular formula C15H29O4P and a molecular weight of 304.37 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid
PubChem CID118579747
Molecular FormulaC15H29O4P
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid
SMILESCC(C)(C)C1=CC(CP(=O)(O)O)CC(C(C)(C)C)C1O
InChIInChI=1S/C15H29O4P/c1-14(2,3)11-7-10(9-20(17,18)19)8-12(13(11)16)15(4,5)6/h7,10,12-13,16H,8-9H2,1-6H3,(H2,17,18,19)
InChIKeyGUDLQEBGYSCTRC-UHFFFAOYSA-N
XLogP3.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Diethoxyphosphorylethyl)-3-methylcyclohex-2-en-1-ol
CID 10516587
(1R,6R)-6-diethoxyphosphoryl-1-(2-methylbut-3-en-2-yl)cyclohex-2-en-1-ol
CID 23420163
11-Diethoxyphosphoryl-6-ethenylundec-2-ene-1,8-diol
CID 60086404
(3,5-Ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methyl-ethoxy-hydroxy-methoxyphosphanium
CID 70923227
2,6-Ditert-butyl-4-methylcyclohex-2-en-1-ol
CID 71163082
6-Tert-butyl-2-propylcyclohex-2-en-1-ol
CID 89031569
(3,5-Ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl)methyl-ethoxyphosphinic acid
CID 141022268
[5-(3-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienyl]phosphonic acid
CID 141144140
3-(5-Diethoxyphosphoryl-3-methylpenta-1,3-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
CID 141144142
3-(5-Diethoxyphosphoryl-3-methylpenta-2,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-ol
CID 141234385
6-Tert-butyl-2-ethyl-4-methylcyclohex-2-en-1-ol
CID 144226657
[3-Ethyl-4-(1-hydroxybutyl)dec-4-en-3-yl]phosphonic acid
CID 160159345

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid?
The IUPAC name of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid (CID 118579747) is (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid is CC(C)(C)C1=CC(CP(=O)(O)O)CC(C(C)(C)C)C1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid?
The InChIKey is GUDLQEBGYSCTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O4P/c1-14(2,3)11-7-10(9-20(17,18)19)8-12(13(11)16)15(4,5)6/h7,10,12-13,16H,8-9H2,1-6H3,(H2,17,18,19).
What are the key properties of (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid?
(3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid has a molecular weight of 304.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxycyclohex-2-en-1-yl)methylphosphonic acid is sourced from PubChem (CID 118579747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).