bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone

C22H29O4P — CID 87155053

IUPACbis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)P(=O)(OCC1CC=CCC1)OCC1CC=CCC1
InChIInChI=1S/C22H29O4P/c1-18-10-8-9-15-21(18)22(23)27(24,25-16-19-11-4-2-5-12-19)26-17-20-13-6-3-7-14-20/h2-4,6,8-10,15,19-20H,5,7,11-14,16-17H2,1H3
InChIKeyPKVHDMOXFNCTJN-UHFFFAOYSA-N
MW388.44 g/mol
LogP6.07
Rot. Bonds8

About bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone

bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone (PubChem CID 87155053) has the molecular formula C22H29O4P and a molecular weight of 388.44 g/mol. Its IUPAC name is bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone.

Molecular Properties

Compound Namebis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone
PubChem CID87155053
Molecular FormulaC22H29O4P
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namebis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)P(=O)(OCC1CC=CCC1)OCC1CC=CCC1
InChIInChI=1S/C22H29O4P/c1-18-10-8-9-15-21(18)22(23)27(24,25-16-19-11-4-2-5-12-19)26-17-20-13-6-3-7-14-20/h2-4,6,8-10,15,19-20H,5,7,11-14,16-17H2,1H3
InChIKeyPKVHDMOXFNCTJN-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone 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

cyclopentylmethoxy-(2-methylbenzoyl)phosphinic acid
CID 87155396
bis(cyclohex-3-en-1-ylmethoxy)phosphorylbenzene
CID 87156168
bis(cyclohex-3-en-1-ylmethyl) (4-methylphenyl) phosphate
CID 141187341
cyclohex-3-en-1-ylmethoxy(ethenyl)phosphinic acid
CID 87155995
bis(2-methylbenzoyl)phosphoryl-(2-methylphenyl)methanone
CID 18353869
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
N-(cyclohex-3-en-1-ylmethyl)-2,3-dihydroxy-N-methylbenzamide
CID 119050486
disodium;(2-methylphenyl)-phosphonatomethanone
CID 66884074
N-(cyclohex-3-en-1-ylmethyl)-2-(propylamino)benzamide
CID 63108480
2-bromo-N-(cyclohex-3-en-1-ylmethyl)benzamide
CID 47436865
2-(cyclopropylmethoxy)-1-(2-methylphenyl)ethanone
CID 43799214
methyl 2-cyclohex-3-en-1-ylacetate
CID 12739784

Frequently Asked Questions

What is the IUPAC name of bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone?
The IUPAC name of bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone (CID 87155053) is bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone.
What is the SMILES notation for bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone?
The canonical SMILES for bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone is Cc1ccccc1C(=O)P(=O)(OCC1CC=CCC1)OCC1CC=CCC1.
What is the InChIKey of bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone?
The InChIKey is PKVHDMOXFNCTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O4P/c1-18-10-8-9-15-21(18)22(23)27(24,25-16-19-11-4-2-5-12-19)26-17-20-13-6-3-7-14-20/h2-4,6,8-10,15,19-20H,5,7,11-14,16-17H2,1H3.
What are the key properties of bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone?
bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone has a molecular weight of 388.44 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohex-3-en-1-ylmethoxy)phosphoryl-(2-methylphenyl)methanone is sourced from PubChem (CID 87155053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).