[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene

C18H29OP — CID 626091

IUPAC[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene
SMILESCC1CCC(C(C)C)C(P(C)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H29OP/c1-14(2)17-11-10-15(3)12-18(17)20(4,19)13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3
InChIKeyQXZSESHHUPSIJW-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.64
Rot. Bonds4

About [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene

[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene (PubChem CID 626091) has the molecular formula C18H29OP and a molecular weight of 292.40 g/mol. Its IUPAC name is [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene.

Molecular Properties

Compound Name[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene
PubChem CID626091
Molecular FormulaC18H29OP
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene
SMILESCC1CCC(C(C)C)C(P(C)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H29OP/c1-14(2)17-11-10-15(3)12-18(17)20(4,19)13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3
InChIKeyQXZSESHHUPSIJW-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
N-(5-methyl-2-propan-2-ylcyclohexyl)-phenylphosphonamidic acid
CID 175008628
(2S)-2-[(5-methyl-2-propan-2-ylcyclohexyl)amino]-3-phenylpropanoic acid
CID 69148390
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
benzyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphane
CID 562813
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-phenylmethanamine
CID 11909076
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
N-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenylmethoxyacetamide
CID 55763891

Frequently Asked Questions

What is the IUPAC name of [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene?
The IUPAC name of [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene (CID 626091) is [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene.
What is the SMILES notation for [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene?
The canonical SMILES for [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene is CC1CCC(C(C)C)C(P(C)(=O)Cc2ccccc2)C1.
What is the InChIKey of [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene?
The InChIKey is QXZSESHHUPSIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29OP/c1-14(2)17-11-10-15(3)12-18(17)20(4,19)13-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3.
What are the key properties of [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene?
[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene has a molecular weight of 292.40 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene is sourced from PubChem (CID 626091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).