1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol

C20H39O4P — CID 10547443

IUPAC1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol
SMILESCCOP(=O)(OCC)C(CC(C)CCC=C(C)C)C1(O)CCCCC1
InChIInChI=1S/C20H39O4P/c1-6-23-25(22,24-7-2)19(20(21)14-9-8-10-15-20)16-18(5)13-11-12-17(3)4/h12,18-19,21H,6-11,13-16H2,1-5H3
InChIKeyCBTYSTLVGIOGQU-UHFFFAOYSA-N
MW374.50 g/mol
LogP6.09
Rot. Bonds11

About 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol

1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol (PubChem CID 10547443) has the molecular formula C20H39O4P and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol
PubChem CID10547443
Molecular FormulaC20H39O4P
Molecular Weight374.50 g/mol
Exact Mass374.26
IUPAC Name1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol
SMILESCCOP(=O)(OCC)C(CC(C)CCC=C(C)C)C1(O)CCCCC1
InChIInChI=1S/C20H39O4P/c1-6-23-25(22,24-7-2)19(20(21)14-9-8-10-15-20)16-18(5)13-11-12-17(3)4/h12,18-19,21H,6-11,13-16H2,1-5H3
InChIKeyCBTYSTLVGIOGQU-UHFFFAOYSA-N
XLogP6.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.09
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 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol?
The IUPAC name of 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol (CID 10547443) is 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol.
What is the SMILES notation for 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol?
The canonical SMILES for 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol is CCOP(=O)(OCC)C(CC(C)CCC=C(C)C)C1(O)CCCCC1.
What is the InChIKey of 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol?
The InChIKey is CBTYSTLVGIOGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39O4P/c1-6-23-25(22,24-7-2)19(20(21)14-9-8-10-15-20)16-18(5)13-11-12-17(3)4/h12,18-19,21H,6-11,13-16H2,1-5H3.
What are the key properties of 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol?
1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol has a molecular weight of 374.50 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diethoxyphosphoryl-3,7-dimethyloct-6-enyl)cyclohexan-1-ol is sourced from PubChem (CID 10547443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).