cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate

C37H62O14P2 — CID 140745409

IUPACcyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate
SMILESO=C(COP(=O)(CCCCCP(=O)(OCC(=O)OC1CCCCC1)OCC(=O)OC1CCCCC1)OCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C37H62O14P2/c38-34(48-30-16-6-1-7-17-30)26-44-52(42,45-27-35(39)49-31-18-8-2-9-19-31)24-14-5-15-25-53(43,46-28-36(40)50-32-20-10-3-11-21-32)47-29-37(41)51-33-22-12-4-13-23-33/h30-33H,1-29H2
InChIKeyYUXJTUOLMLFNSF-UHFFFAOYSA-N
MW792.84 g/mol
LogP8.11
Rot. Bonds22

About cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate

cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate (PubChem CID 140745409) has the molecular formula C37H62O14P2 and a molecular weight of 792.84 g/mol. Its IUPAC name is cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate.

Molecular Properties

Compound Namecyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate
PubChem CID140745409
Molecular FormulaC37H62O14P2
Molecular Weight792.84 g/mol
Exact Mass792.36
IUPAC Namecyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate
SMILESO=C(COP(=O)(CCCCCP(=O)(OCC(=O)OC1CCCCC1)OCC(=O)OC1CCCCC1)OCC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C37H62O14P2/c38-34(48-30-16-6-1-7-17-30)26-44-52(42,45-27-35(39)49-31-18-8-2-9-19-31)24-14-5-15-25-53(43,46-28-36(40)50-32-20-10-3-11-21-32)47-29-37(41)51-33-22-12-4-13-23-33/h30-33H,1-29H2
InChIKeyYUXJTUOLMLFNSF-UHFFFAOYSA-N
XLogP8.11
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate?
The IUPAC name of cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate (CID 140745409) is cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate.
What is the SMILES notation for cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate?
The canonical SMILES for cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate is O=C(COP(=O)(CCCCCP(=O)(OCC(=O)OC1CCCCC1)OCC(=O)OC1CCCCC1)OCC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate?
The InChIKey is YUXJTUOLMLFNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O14P2/c38-34(48-30-16-6-1-7-17-30)26-44-52(42,45-27-35(39)49-31-18-8-2-9-19-31)24-14-5-15-25-53(43,46-28-36(40)50-32-20-10-3-11-21-32)47-29-37(41)51-33-22-12-4-13-23-33/h30-33H,1-29H2.
What are the key properties of cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate?
cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate has a molecular weight of 792.84 g/mol, XLogP of 8.11, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[5-bis(2-cyclohexyloxy-2-oxoethoxy)phosphorylpentyl-(2-cyclohexyloxy-2-oxoethoxy)phosphoryl]oxyacetate is sourced from PubChem (CID 140745409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).