1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane

C23H45NO3P2 — CID 174669471

IUPAC1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane
SMILESCCCCCCP(=O)(CC)C1(P(=O)(CC)CCCCCC)CCC(N=C=O)CC1
InChIInChI=1S/C23H45NO3P2/c1-5-9-11-13-19-28(26,7-3)23(17-15-22(16-18-23)24-21-25)29(27,8-4)20-14-12-10-6-2/h22H,5-20H2,1-4H3
InChIKeyZPXHSGOFERAMHQ-UHFFFAOYSA-N
MW445.57 g/mol
LogP7.89
Rot. Bonds15

About 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane

1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane (PubChem CID 174669471) has the molecular formula C23H45NO3P2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane.

Molecular Properties

Compound Name1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane
PubChem CID174669471
Molecular FormulaC23H45NO3P2
Molecular Weight445.57 g/mol
Exact Mass445.29
IUPAC Name1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane
SMILESCCCCCCP(=O)(CC)C1(P(=O)(CC)CCCCCC)CCC(N=C=O)CC1
InChIInChI=1S/C23H45NO3P2/c1-5-9-11-13-19-28(26,7-3)23(17-15-22(16-18-23)24-21-25)29(27,8-4)20-14-12-10-6-2/h22H,5-20H2,1-4H3
InChIKeyZPXHSGOFERAMHQ-UHFFFAOYSA-N
XLogP7.89
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dibutyl-4-isocyanatocyclohexane
CID 139909281
1,4-diisocyanatocyclohexane;1,6-diisocyanatohexane;pentane
CID 174832166
1,1-difluoro-4-isocyanatocyclohexane
CID 59496539
4-isocyanato-1-methylcyclohexane-1-carbaldehyde
CID 22924852
1-[amino(octyl)phosphoryl]octane
CID 87396731
1,3-diethyl-2,4-diisocyanato-1,3-dioctylcyclobutane
CID 102249704
1-didodecylphosphoryldodecane
CID 12543829
1-dihexylphosphorylhexane;1-dioctylphosphoryloctane
CID 121237547
butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate
CID 161114052
1,6-diisocyanatohexane;isocyanatocyclohexane
CID 88803406
hexane-1,1-diol;5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
CID 170851602
dioxido-oxo-tridecyl-λ5-phosphane
CID 23340102

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane?
The IUPAC name of 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane (CID 174669471) is 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane.
What is the SMILES notation for 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane?
The canonical SMILES for 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane is CCCCCCP(=O)(CC)C1(P(=O)(CC)CCCCCC)CCC(N=C=O)CC1.
What is the InChIKey of 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane?
The InChIKey is ZPXHSGOFERAMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO3P2/c1-5-9-11-13-19-28(26,7-3)23(17-15-22(16-18-23)24-21-25)29(27,8-4)20-14-12-10-6-2/h22H,5-20H2,1-4H3.
What are the key properties of 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane?
1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane has a molecular weight of 445.57 g/mol, XLogP of 7.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[ethyl(hexyl)phosphoryl]-4-isocyanatocyclohexane is sourced from PubChem (CID 174669471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).