5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid

C57H102N4O17P2 — CID 161038713

IUPAC5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid
SMILESC.C=CC(=O)N(CCCCCCCCCCCCC(C)=O)OC.C=CC(=O)N(OC)C1CC(C(=O)OCCCCCP(C)(=O)O)CC(N(OC)C(=O)C=C)C1.C=CC(=O)N(OC)C1CCCC(C(=O)OCCCCCP(C)(=O)O)C1
InChIInChI=1S/C21H35N2O8P.C18H33NO3.C17H30NO6P.CH4/c1-6-19(24)22(29-3)17-13-16(14-18(15-17)23(30-4)20(25)7-2)21(26)31-11-9-8-10-12-32(5,27)28;1-4-18(21)19(22-3)16-14-12-10-8-6-5-7-9-11-13-15-17(2)20;1-4-16(19)18(23-2)15-10-8-9-14(13-15)17(20)24-11-6-5-7-12-25(3,21)22;/h6-7,16-18H,1-2,8-15H2,3-5H3,(H,27,28);4H,1,5-16H2,2-3H3;4,14-15H,1,5-13H2,2-3H3,(H,21,22);1H4
InChIKeyUAPFQSCIGFHXDF-UHFFFAOYSA-N
MW1177.40 g/mol
LogP10.10
Rot. Bonds38

About 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid

5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid (PubChem CID 161038713) has the molecular formula C57H102N4O17P2 and a molecular weight of 1177.40 g/mol. Its IUPAC name is 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid.

Molecular Properties

Compound Name5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid
PubChem CID161038713
Molecular FormulaC57H102N4O17P2
Molecular Weight1177.40 g/mol
Exact Mass1176.67
IUPAC Name5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid
SMILESC.C=CC(=O)N(CCCCCCCCCCCCC(C)=O)OC.C=CC(=O)N(OC)C1CC(C(=O)OCCCCCP(C)(=O)O)CC(N(OC)C(=O)C=C)C1.C=CC(=O)N(OC)C1CCCC(C(=O)OCCCCCP(C)(=O)O)C1
InChIInChI=1S/C21H35N2O8P.C18H33NO3.C17H30NO6P.CH4/c1-6-19(24)22(29-3)17-13-16(14-18(15-17)23(30-4)20(25)7-2)21(26)31-11-9-8-10-12-32(5,27)28;1-4-18(21)19(22-3)16-14-12-10-8-6-5-7-9-11-13-15-17(2)20;1-4-16(19)18(23-2)15-10-8-9-14(13-15)17(20)24-11-6-5-7-12-25(3,21)22;/h6-7,16-18H,1-2,8-15H2,3-5H3,(H,27,28);4H,1,5-16H2,2-3H3;4,14-15H,1,5-13H2,2-3H3,(H,21,22);1H4
InChIKeyUAPFQSCIGFHXDF-UHFFFAOYSA-N
XLogP10.10
TPSA262.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.40
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid with MolForge

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Related Compounds

5-[methoxy(prop-2-enoyl)amino]pentylphosphonic acid
CID 58288631
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
1-cyclobutylnonane-1,8-dione
CID 70928486

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid?
The IUPAC name of 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid (CID 161038713) is 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid.
What is the SMILES notation for 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid?
The canonical SMILES for 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid is C.C=CC(=O)N(CCCCCCCCCCCCC(C)=O)OC.C=CC(=O)N(OC)C1CC(C(=O)OCCCCCP(C)(=O)O)CC(N(OC)C(=O)C=C)C1.C=CC(=O)N(OC)C1CCCC(C(=O)OCCCCCP(C)(=O)O)C1.
What is the InChIKey of 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid?
The InChIKey is UAPFQSCIGFHXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O8P.C18H33NO3.C17H30NO6P.CH4/c1-6-19(24)22(29-3)17-13-16(14-18(15-17)23(30-4)20(25)7-2)21(26)31-11-9-8-10-12-32(5,27)28;1-4-18(21)19(22-3)16-14-12-10-8-6-5-7-9-11-13-15-17(2)20;1-4-16(19)18(23-2)15-10-8-9-14(13-15)17(20)24-11-6-5-7-12-25(3,21)22;/h6-7,16-18H,1-2,8-15H2,3-5H3,(H,27,28);4H,1,5-16H2,2-3H3;4,14-15H,1,5-13H2,2-3H3,(H,21,22);1H4.
What are the key properties of 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid?
5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid has a molecular weight of 1177.40 g/mol, XLogP of 10.10, 38 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid;methane;N-methoxy-N-(13-oxotetradecyl)prop-2-enamide;5-[3-[methoxy(prop-2-enoyl)amino]cyclohexanecarbonyl]oxypentyl-methylphosphinic acid is sourced from PubChem (CID 161038713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).