3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene

C13H21O3P — CID 87591434

IUPAC3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene
SMILESCP(=O)(OC1C=CCCC1)OC1C=CCCC1
InChIInChI=1S/C13H21O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h4,6,8,10,12-13H,2-3,5,7,9,11H2,1H3
InChIKeyVTLVTJBMPXESNI-UHFFFAOYSA-N
MW256.28 g/mol
LogP4.06
Rot. Bonds4

About 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene

3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene (PubChem CID 87591434) has the molecular formula C13H21O3P and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene.

Molecular Properties

Compound Name3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene
PubChem CID87591434
Molecular FormulaC13H21O3P
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene
SMILESCP(=O)(OC1C=CCCC1)OC1C=CCCC1
InChIInChI=1S/C13H21O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h4,6,8,10,12-13H,2-3,5,7,9,11H2,1H3
InChIKeyVTLVTJBMPXESNI-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 54.06
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 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene?
The IUPAC name of 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene (CID 87591434) is 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene.
What is the SMILES notation for 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene?
The canonical SMILES for 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene is CP(=O)(OC1C=CCCC1)OC1C=CCCC1.
What is the InChIKey of 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene?
The InChIKey is VTLVTJBMPXESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h4,6,8,10,12-13H,2-3,5,7,9,11H2,1H3.
What are the key properties of 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene?
3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene has a molecular weight of 256.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-2-en-1-yloxy(methyl)phosphoryl]oxycyclohexene is sourced from PubChem (CID 87591434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).