1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene

C21H29O3P — CID 87589642

IUPAC1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene
SMILESCc1ccccc1P(=O)(OCC1C=CCCC1)OCC1C=CCCC1
InChIInChI=1S/C21H29O3P/c1-18-10-8-9-15-21(18)25(22,23-16-19-11-4-2-5-12-19)24-17-20-13-6-3-7-14-20/h4,6,8-11,13,15,19-20H,2-3,5,7,12,14,16-17H2,1H3
InChIKeyMYDINGPSTMTPTA-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.56
Rot. Bonds7

About 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene

1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene (PubChem CID 87589642) has the molecular formula C21H29O3P and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene.

Molecular Properties

Compound Name1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene
PubChem CID87589642
Molecular FormulaC21H29O3P
Molecular Weight360.43 g/mol
Exact Mass360.19
IUPAC Name1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene
SMILESCc1ccccc1P(=O)(OCC1C=CCCC1)OCC1C=CCCC1
InChIInChI=1S/C21H29O3P/c1-18-10-8-9-15-21(18)25(22,23-16-19-11-4-2-5-12-19)24-17-20-13-6-3-7-14-20/h4,6,8-11,13,15,19-20H,2-3,5,7,12,14,16-17H2,1H3
InChIKeyMYDINGPSTMTPTA-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene?
The IUPAC name of 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene (CID 87589642) is 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene.
What is the SMILES notation for 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene?
The canonical SMILES for 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene is Cc1ccccc1P(=O)(OCC1C=CCCC1)OCC1C=CCCC1.
What is the InChIKey of 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene?
The InChIKey is MYDINGPSTMTPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O3P/c1-18-10-8-9-15-21(18)25(22,23-16-19-11-4-2-5-12-19)24-17-20-13-6-3-7-14-20/h4,6,8-11,13,15,19-20H,2-3,5,7,12,14,16-17H2,1H3.
What are the key properties of 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene?
1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene has a molecular weight of 360.43 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(cyclohex-2-en-1-ylmethoxy)phosphoryl]-2-methylbenzene is sourced from PubChem (CID 87589642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).