3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate

C50H90NO5P — CID 123668218

IUPAC3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate
SMILESCCCC1CCC(C=CCOC(=O)CCCCCCCCCP(CCCCCCCCCC(=O)OCC=CC2CCC(CCC)CC2)C(=O)CCCN(C)C)CC1
InChIInChI=1S/C50H90NO5P/c1-5-24-44-31-35-46(36-32-44)26-22-40-55-48(52)28-17-13-9-7-11-15-19-42-57(50(54)30-21-39-51(3)4)43-20-16-12-8-10-14-18-29-49(53)56-41-23-27-47-37-33-45(25-6-2)34-38-47/h22-23,26-27,44-47H,5-21,24-25,28-43H2,1-4H3
InChIKeyKRJASIGBDDOTRR-UHFFFAOYSA-N
MW816.25 g/mol
LogP13.99
Rot. Bonds35

About 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate

3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate (PubChem CID 123668218) has the molecular formula C50H90NO5P and a molecular weight of 816.25 g/mol. Its IUPAC name is 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate.

Molecular Properties

Compound Name3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate
PubChem CID123668218
Molecular FormulaC50H90NO5P
Molecular Weight816.25 g/mol
Exact Mass815.66
IUPAC Name3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate
SMILESCCCC1CCC(C=CCOC(=O)CCCCCCCCCP(CCCCCCCCCC(=O)OCC=CC2CCC(CCC)CC2)C(=O)CCCN(C)C)CC1
InChIInChI=1S/C50H90NO5P/c1-5-24-44-31-35-46(36-32-44)26-22-40-55-48(52)28-17-13-9-7-11-15-19-42-57(50(54)30-21-39-51(3)4)43-20-16-12-8-10-14-18-29-49(53)56-41-23-27-47-37-33-45(25-6-2)34-38-47/h22-23,26-27,44-47H,5-21,24-25,28-43H2,1-4H3
InChIKeyKRJASIGBDDOTRR-UHFFFAOYSA-N
XLogP13.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.25
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate with MolForge

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Related Compounds

non-2-enyl 8-[4-(dimethylamino)butanoyl-(8-non-2-enoxy-8-oxooctyl)phosphanyl]octanoate
CID 123887868
5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
CID 123477830
3-cyclobutylprop-2-enyl 9-cyclopropylnonanoate
CID 54021454
5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate
CID 123958639
1-hexyl-4-[(E)-3-(4-propylcyclohexyl)oxyprop-1-enyl]cyclohexane
CID 67864187
but-2-enyl octanoate
CID 141242223
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
CID 123963834
4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
CID 123790873
ethyl 7-(dimethylamino)heptanoate
CID 170069476
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate?
The IUPAC name of 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate (CID 123668218) is 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate.
What is the SMILES notation for 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate?
The canonical SMILES for 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate is CCCC1CCC(C=CCOC(=O)CCCCCCCCCP(CCCCCCCCCC(=O)OCC=CC2CCC(CCC)CC2)C(=O)CCCN(C)C)CC1.
What is the InChIKey of 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate?
The InChIKey is KRJASIGBDDOTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90NO5P/c1-5-24-44-31-35-46(36-32-44)26-22-40-55-48(52)28-17-13-9-7-11-15-19-42-57(50(54)30-21-39-51(3)4)43-20-16-12-8-10-14-18-29-49(53)56-41-23-27-47-37-33-45(25-6-2)34-38-47/h22-23,26-27,44-47H,5-21,24-25,28-43H2,1-4H3.
What are the key properties of 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate?
3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate has a molecular weight of 816.25 g/mol, XLogP of 13.99, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylcyclohexyl)prop-2-enyl 10-[4-(dimethylamino)butanoyl-[10-oxo-10-[3-(4-propylcyclohexyl)prop-2-enoxy]decyl]phosphanyl]decanoate is sourced from PubChem (CID 123668218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).