4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol

C17H33O4P — CID 10882155

IUPAC4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol
SMILESC=C[C@@H](C1(O)CCC(C(C)(C)C)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C17H33O4P/c1-7-15(22(19,20-8-2)21-9-3)17(18)12-10-14(11-13-17)16(4,5)6/h7,14-15,18H,1,8-13H2,2-6H3/t14?,15-,17?/m0/s1
InChIKeyGUZNPMULZOBQRO-CKDBGZEDSA-N
MW332.42 g/mol
LogP4.77
Rot. Bonds7

About 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol

4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol (PubChem CID 10882155) has the molecular formula C17H33O4P and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol
PubChem CID10882155
Molecular FormulaC17H33O4P
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Name4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol
SMILESC=C[C@@H](C1(O)CCC(C(C)(C)C)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C17H33O4P/c1-7-15(22(19,20-8-2)21-9-3)17(18)12-10-14(11-13-17)16(4,5)6/h7,14-15,18H,1,8-13H2,2-6H3/t14?,15-,17?/m0/s1
InChIKeyGUZNPMULZOBQRO-CKDBGZEDSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol?
The IUPAC name of 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol (CID 10882155) is 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol.
What is the SMILES notation for 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol?
The canonical SMILES for 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol is C=C[C@@H](C1(O)CCC(C(C)(C)C)CC1)P(=O)(OCC)OCC.
What is the InChIKey of 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol?
The InChIKey is GUZNPMULZOBQRO-CKDBGZEDSA-N. The full InChI is InChI=1S/C17H33O4P/c1-7-15(22(19,20-8-2)21-9-3)17(18)12-10-14(11-13-17)16(4,5)6/h7,14-15,18H,1,8-13H2,2-6H3/t14?,15-,17?/m0/s1.
What are the key properties of 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol?
4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol has a molecular weight of 332.42 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(1S)-1-diethoxyphosphorylprop-2-enyl]cyclohexan-1-ol is sourced from PubChem (CID 10882155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).